2-tetradecanol

ID: ALA449586

Cas Number: 4706-81-4

PubChem CID: 20831

Product Number: T161458, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H30O

Molecular Weight: 214.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Tetradecanol | 2-TETRADECANOL|Tetradecan-2-ol|4706-81-4|sec-Tetradecyl alcohol|CHEBI:84284|Tetradecanol-2|NSC87599|1-methyl-tridecanol|EINECS 225-192-5|NSC 87599|2-Tetradecyl Alcohol|2-Tetradecanol, 98%|AI3-35271|SCHEMBL258879|CHEMBL449586|DTXSID00871095|MFCD00004552|NSC-87599|AKOS009157168|CS-0362710|FT-0763966|NS00045027|T0614|D92369|Q27157648

Canonical SMILES:  CCCCCCCCCCCCC(C)O

Standard InChI:  InChI=1S/C14H30O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h14-15H,3-13H2,1-2H3

Standard InChI Key:  BRGJIIMZXMWMCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 14  0  0  0  0  0  0  0  0999 V2000
   14.0692  -26.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551  -26.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6409  -26.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9268  -26.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2126  -26.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4985  -26.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3551  -25.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7839  -26.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694  -26.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548  -26.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405  -26.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259  -26.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2115  -26.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969  -26.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824  -26.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  0
  1  2  1  0
  8  9  1  0
  2  3  1  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
M  END

Alternative Forms

1. Parent:

   

   ALA449586

   2-Tetradecanol

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: 214.39

Molecular Weight (Monoisotopic): 214.2297

AlogP: 4.68

#Rotatable Bonds: 11

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: 5.22

CX LogD: 5.22

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.50

Np Likeness Score: 0.85

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