Pentanoic acid

ID: ALA268736

Cas Number: 83741-76-8

PubChem CID: 7991

Product Number: W12730, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H10O2

Molecular Weight: 102.13

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Butane-1-carboxylic acid | Pentanoic acid | Valeric acid|PENTANOIC ACID|n-Valeric acid|109-52-4|n-Pentanoic acid|Valerianic acid|1-Butanecarboxylic acid|Propylacetic acid|Butanecarboxylic acid|pentoic acid|Kyselina valerova|VALERIC ACID, N-|Valeric acid, normal|Valeriansaeure|n-Pentanoate|FEMA No. 3101|Kyselina valerova [Czech]|NSC 406833|HSDB 5390|n-Valerate|UNII-GZK92PJM7B|GZK92PJM7B|1-pentanoic acid|PENTANOIC-3,3-D2 ACID|EINECS 203-677-2|n-BuCOOH|BRN 0969454|Pentanoic--d4 Acid|64118-37-2|DTXSShow More⌵

Canonical SMILES:  CCCCC(=O)O

Standard InChI:  InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

Standard InChI Key:  NQPDZGIKBAWPEJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.1792   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7917   -2.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  4  1  0
  6  5  1  0
  7  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA268736

   VALERIC ACID

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 102.13

Molecular Weight (Monoisotopic): 102.0681

AlogP: 1.26

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.01

CX Basic pKa: ┄

CX LogP: 1.37

CX LogD: -0.99

Aromatic Rings: ┄

Heavy Atoms: 7

QED Weighted: 0.58

Np Likeness Score: 0.56

References

1. Dunn WJ, Koehler MG, Grigoras S..  (1987)  The role of solvent-accessible surface area in determining partition coefficients.,  30  (7): [PMID:3599019] [10.1021/jm00390a002]

2. Bora-Tatar G, Dayangaç-Erden D, Demir AS, Dalkara S, Yelekçi K, Erdem-Yurter H..  (2009)  Molecular modifications on carboxylic acid derivatives as potent histone deacetylase inhibitors: Activity and docking studies.,  17  (14): [PMID:19520580] [10.1016/j.bmc.2009.05.042]

3. Ekins S, Williams AJ, Xu JJ..  (2010)  A predictive ligand-based Bayesian model for human drug-induced liver injury.,  38  (12): [PMID:20843939] [10.1124/dmd.110.035113]

4. PubChem BioAssay data set, 

5. Fischer D, Imholt C, Pelz HJ, Wink M, Prokop A, Jacob J..  (2013)  The repelling effect of plant secondary metabolites on water voles, Arvicola amphibius.,  69  (3): [PMID:23225271] [10.1002/ps.3438]

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

8. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays