2-octadecanol

ID: ALA510450

Cas Number: 593-32-8

PubChem CID: 150781

Max Phase: Preclinical

Molecular Formula: C18H38O

Molecular Weight: 270.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Octadecanol | 2-Octadecanol|octadecan-2-ol|593-32-8|F7E2JAZ5CB|octadecanol-(2)|n-octadecan-2-ol|2-hydroxyoctadecane|n-octadecanol-(2)|UNII-F7E2JAZ5CB|SCHEMBL113595|CHEMBL510450|DTXSID10974728|CHEBI:197460|OXGBCSQEKCRCHN-UHFFFAOYSA-N|FT-0632467|Q27277767

Canonical SMILES:  CCCCCCCCCCCCCCCCC(C)O

Standard InChI:  InChI=1S/C18H38O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h18-19H,3-17H2,1-2H3

Standard InChI Key:  OXGBCSQEKCRCHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
   16.9332  -27.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2191  -26.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050  -27.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7909  -26.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0768  -27.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626  -26.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2191  -26.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6481  -27.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337  -26.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2192  -27.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5048  -26.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903  -27.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0758  -26.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3612  -27.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6469  -26.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323  -27.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2179  -26.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033  -27.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890  -26.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3  4  1  0
 10 11  1  0
  4  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
  2  7  1  0
 13 14  1  0
 14 15  1  0
  6  8  1  0
 15 16  1  0
  1  2  1  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  2  3  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA510450

   2-Octadecanol

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: 270.50

Molecular Weight (Monoisotopic): 270.2923

AlogP: 6.24

#Rotatable Bonds: 15

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.00

CX LogD: 7.00

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.35

Np Likeness Score: 0.67

References

1. Kubo I, Muroi H, Kubo A..  (1994)  Naturally occurring antiacne agents.,  57  (1): [PMID:8158169] [10.1021/np50103a002]

Source

Source(1):

• Scientific Literature