2-methyl-3-oxodecanal

ID: ALA2263515

PubChem CID: 76141733

Max Phase: Preclinical

Molecular Formula: C11H20O2

Molecular Weight: 184.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H20O2/c1-3-4-5-6-7-8-11(13)10(2)9-12/h9-10H,3-8H2,1-2H3

Standard InChI Key:  FCOUALLADDAEGO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
   21.7483   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3364   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5125   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1005   -3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2767   -3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8647   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0367   -2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6248   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8009   -1.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3890   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3364   -0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1005   -1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7483   -3.0872    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
  2 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2263515

   2-Methyl-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: 184.28

Molecular Weight (Monoisotopic): 184.1463

AlogP: 2.75

#Rotatable Bonds: 8

Polar Surface Area: 34.14

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.79

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.16

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.33

Np Likeness Score: 0.91

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