6,10-dimethyl-3-oxa-9-undecenal

ID: ALA3729330

Cas Number: 7492-67-3

PubChem CID: 61401

Max Phase: Preclinical

Molecular Formula: C12H22O2

Molecular Weight: 198.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCCC(C)CCOCC=O

Standard InChI:  InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

Standard InChI Key:  LMETVDMCIJNNKH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0393    0.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 10 11  1  0
 11 12  2  0
  2 13  1  0
  6 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729330

   Citronelloxyacetaldehyde

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: 198.31

Molecular Weight (Monoisotopic): 198.1620

AlogP: 2.97

#Rotatable Bonds: 8

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.34

Np Likeness Score: 1.79

References

1.  (2013)  Agent for inhibiting odor of pyrazine derivatives, 

Source

Source(1):

• Patent Bioactivity Data