(2S,3S,7S)-3,7-dimethylpentadecan-2-ol

C17H36O — CID 11010601

IUPAC(2S,3S,7S)-3,7-dimethylpentadecan-2-ol
SMILESCCCCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O
InChIInChI=1S/C17H36O/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(4)18/h15-18H,5-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyVCMNTYQFWXTWTL-ULQDDVLXSA-N
MW256.47 g/mol
LogP5.56
Rot. Bonds12

About (2S,3S,7S)-3,7-dimethylpentadecan-2-ol

(2S,3S,7S)-3,7-dimethylpentadecan-2-ol (PubChem CID 11010601) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is (2S,3S,7S)-3,7-dimethylpentadecan-2-ol.

Molecular Properties

Compound Name(2S,3S,7S)-3,7-dimethylpentadecan-2-ol
PubChem CID11010601
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Name(2S,3S,7S)-3,7-dimethylpentadecan-2-ol
SMILESCCCCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O
InChIInChI=1S/C17H36O/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(4)18/h15-18H,5-14H2,1-4H3/t15-,16-,17-/m0/s1
InChIKeyVCMNTYQFWXTWTL-ULQDDVLXSA-N
XLogP5.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S)-3,7-dimethylpentadecan-2-ol?
The IUPAC name of (2S,3S,7S)-3,7-dimethylpentadecan-2-ol (CID 11010601) is (2S,3S,7S)-3,7-dimethylpentadecan-2-ol.
What is the SMILES notation for (2S,3S,7S)-3,7-dimethylpentadecan-2-ol?
The canonical SMILES for (2S,3S,7S)-3,7-dimethylpentadecan-2-ol is CCCCCCCC[C@H](C)CCC[C@H](C)[C@H](C)O.
What is the InChIKey of (2S,3S,7S)-3,7-dimethylpentadecan-2-ol?
The InChIKey is VCMNTYQFWXTWTL-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H36O/c1-5-6-7-8-9-10-12-15(2)13-11-14-16(3)17(4)18/h15-18H,5-14H2,1-4H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S,3S,7S)-3,7-dimethylpentadecan-2-ol?
(2S,3S,7S)-3,7-dimethylpentadecan-2-ol has a molecular weight of 256.47 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S)-3,7-dimethylpentadecan-2-ol is sourced from PubChem (CID 11010601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).