2-ethyl-3-oxodecanal

ID: ALA2263514

PubChem CID: 76319546

Max Phase: Preclinical

Molecular Formula: C12H22O2

Molecular Weight: 198.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)C(C=O)CC

Standard InChI:  InChI=1S/C12H22O2/c1-3-5-6-7-8-9-12(14)11(4-2)10-13/h10-11H,3-9H2,1-2H3

Standard InChI Key:  JRKFPEJLVJQJGH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
   14.3486   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7010   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8772   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4653   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   -2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4017   -1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9898   -1.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9367   -1.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7010   -1.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1724   -3.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  2  0
  3 12  2  0
 13 14  1  0
  2 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2263514

   2-Ethyl-3-oxodecanal

Molecule Features

Natural Product: No

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: 198.31

Molecular Weight (Monoisotopic): 198.1620

AlogP: 3.14

#Rotatable Bonds: 9

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.09

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 3.67

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.32

Np Likeness Score: 0.90

References

1. Li Z, He X, Zuo H.  (2009)  Synthesis of novel analogues on the -carbon of houttuyfonate and SAR analysis of antibacterial activity with MOPAC,  18  (5): [10.1007/s00044-008-9133-0]

Source

Source(1):

• Scientific Literature