2-methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol

ID: ALA3729392

Cas Number: 106155-02-6

PubChem CID: 6438195

Max Phase: Preclinical

Molecular Formula: C13H22O

Molecular Weight: 194.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=CCC(C/C=C(\C)CO)C1(C)C

Standard InChI:  InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,12,14H,7-9H2,1-4H3/b10-5+

Standard InChI Key:  MTVBNJVZZAQKRV-BJMVGYQFSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2830   -6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -3.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -7.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932   -0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -4.7091    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
  1  5  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  6 10  1  0
  8 11  1  0
  7 12  1  0
  7 13  1  0
  4  6  1  0
  2 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3729392

   2-Methyl-4-(2,2,3-trimethyl-3-cyclopenten-1-yl)-2-buten-1-ol

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: 194.32

Molecular Weight (Monoisotopic): 194.1671

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: 2.88

References

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

Source

Source(1):

• Patent Bioactivity Data