(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol

C37H76O — CID 102327418

IUPAC(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol
SMILESCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CO
InChIInChI=1S/C37H76O/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(2)24-32(3)25-33(4)26-34(5)27-35(6)28-36(7)29-37(8)30-38/h31-38H,9-30H2,1-8H3/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeySZAJSJIDQXPBHW-PEAOEFARSA-N
MW537.01 g/mol
LogP12.64
Rot. Bonds28

About (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol

(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol (PubChem CID 102327418) has the molecular formula C37H76O and a molecular weight of 537.01 g/mol. Its IUPAC name is (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol.

Molecular Properties

Compound Name(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol
PubChem CID102327418
Molecular FormulaC37H76O
Molecular Weight537.01 g/mol
Exact Mass536.59
IUPAC Name(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol
SMILESCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CO
InChIInChI=1S/C37H76O/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(2)24-32(3)25-33(4)26-34(5)27-35(6)28-36(7)29-37(8)30-38/h31-38H,9-30H2,1-8H3/t31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKeySZAJSJIDQXPBHW-PEAOEFARSA-N
XLogP12.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.01
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol with MolForge

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Related Compounds

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CID 86177199

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol?
The IUPAC name of (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol (CID 102327418) is (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol.
What is the SMILES notation for (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol?
The canonical SMILES for (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol is CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)CO.
What is the InChIKey of (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol?
The InChIKey is SZAJSJIDQXPBHW-PEAOEFARSA-N. The full InChI is InChI=1S/C37H76O/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(2)24-32(3)25-33(4)26-34(5)27-35(6)28-36(7)29-37(8)30-38/h31-38H,9-30H2,1-8H3/t31-,32-,33-,34-,35-,36-,37-/m0/s1.
What are the key properties of (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol?
(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol has a molecular weight of 537.01 g/mol, XLogP of 12.64, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol is sourced from PubChem (CID 102327418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).