2-hexadecanol

ID: ALA446956

Cas Number: 14852-31-4

PubChem CID: 85779

Product Number: H346541, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H34O

Molecular Weight: 242.45

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Hexadecanol | 2-Hexadecanol|14852-31-4|Hexadecan-2-ol|Hexadecanol-2|NSC87605|EINECS 238-917-5|NSC 87605|2-Hexadecanol, 99%|AI3-35278|Methyl tetradecyl carbinol|SCHEMBL259176|CHEMBL446956|DTXSID80871235|4-CHLORO-5-CYANOQUINOLINE|CHEBI:185029|NSC-87605|AKOS009157550|FT-0724190|NS00052285|J-008480

Canonical SMILES:  CCCCCCCCCCCCCCC(C)O

Standard InChI:  InChI=1S/C16H34O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17/h16-17H,3-15H2,1-2H3

Standard InChI Key:  FVDRFBGMOWJEOR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
   13.6567  -25.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426  -25.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2284  -25.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5143  -25.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8001  -25.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860  -25.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9426  -24.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714  -25.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569  -25.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9423  -25.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279  -25.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134  -25.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7990  -25.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844  -25.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699  -25.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553  -25.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410  -25.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  6  8  1  0
 15 16  1  0
  1  2  1  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA446956

   2-Hexadecanol

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: 242.45

Molecular Weight (Monoisotopic): 242.2610

AlogP: 5.46

#Rotatable Bonds: 13

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: 6.11

CX LogD: 6.11

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.43

Np Likeness Score: 0.75

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