(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol

C24H46O2 — CID 92854568

IUPAC(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
SMILESCCCCCCCCC[C@](C)(O)C#C[C@@](C)(O)CCCCCCCCC
InChIInChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3/t23-,24-/m0/s1
InChIKeySVJREAUWQPERAY-ZEQRLZLVSA-N
MW366.63 g/mol
LogP6.77
Rot. Bonds16

About (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol

(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol (PubChem CID 92854568) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol.

Molecular Properties

Compound Name(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
PubChem CID92854568
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol
SMILESCCCCCCCCC[C@](C)(O)C#C[C@@](C)(O)CCCCCCCCC
InChIInChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3/t23-,24-/m0/s1
InChIKeySVJREAUWQPERAY-ZEQRLZLVSA-N
XLogP6.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol?
The IUPAC name of (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol (CID 92854568) is (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol.
What is the SMILES notation for (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol?
The canonical SMILES for (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol is CCCCCCCCC[C@](C)(O)C#C[C@@](C)(O)CCCCCCCCC.
What is the InChIKey of (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol?
The InChIKey is SVJREAUWQPERAY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol?
(10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol has a molecular weight of 366.63 g/mol, XLogP of 6.77, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-10,13-dimethyldocos-11-yne-10,13-diol is sourced from PubChem (CID 92854568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).