(E,3S)-16-methylicos-4-en-1-yn-3-ol

C21H38O — CID 5469778

IUPAC(E,3S)-16-methylicos-4-en-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCCC(C)CCCC
InChIInChI=1S/C21H38O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,16,19-22H,4,6-15,17-18H2,1,3H3/b19-16+/t20?,21-/m1/s1
InChIKeySURKFLRAAGNOJW-XYLFWNNGSA-N
MW306.53 g/mol
LogP6.26
Rot. Bonds15

About (E,3S)-16-methylicos-4-en-1-yn-3-ol

(E,3S)-16-methylicos-4-en-1-yn-3-ol (PubChem CID 5469778) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is (E,3S)-16-methylicos-4-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3S)-16-methylicos-4-en-1-yn-3-ol
PubChem CID5469778
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name(E,3S)-16-methylicos-4-en-1-yn-3-ol
SMILESC#C[C@@H](O)/C=C/CCCCCCCCCCC(C)CCCC
InChIInChI=1S/C21H38O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,16,19-22H,4,6-15,17-18H2,1,3H3/b19-16+/t20?,21-/m1/s1
InChIKeySURKFLRAAGNOJW-XYLFWNNGSA-N
XLogP6.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-16-methylicos-4-en-1-yn-3-ol?
The IUPAC name of (E,3S)-16-methylicos-4-en-1-yn-3-ol (CID 5469778) is (E,3S)-16-methylicos-4-en-1-yn-3-ol.
What is the SMILES notation for (E,3S)-16-methylicos-4-en-1-yn-3-ol?
The canonical SMILES for (E,3S)-16-methylicos-4-en-1-yn-3-ol is C#C[C@@H](O)/C=C/CCCCCCCCCCC(C)CCCC.
What is the InChIKey of (E,3S)-16-methylicos-4-en-1-yn-3-ol?
The InChIKey is SURKFLRAAGNOJW-XYLFWNNGSA-N. The full InChI is InChI=1S/C21H38O/c1-4-6-17-20(3)18-15-13-11-9-7-8-10-12-14-16-19-21(22)5-2/h2,16,19-22H,4,6-15,17-18H2,1,3H3/b19-16+/t20?,21-/m1/s1.
What are the key properties of (E,3S)-16-methylicos-4-en-1-yn-3-ol?
(E,3S)-16-methylicos-4-en-1-yn-3-ol has a molecular weight of 306.53 g/mol, XLogP of 6.26, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-16-methylicos-4-en-1-yn-3-ol is sourced from PubChem (CID 5469778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).