henicos-4-en-1-yn-3-ol

C21H38O — CID 1666

IUPAChenicos-4-en-1-yn-3-ol
SMILESC#CC(O)C=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2,19-22H,3,5-18H2,1H3
InChIKeyHVQYKJVJIUKLMD-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.41
Rot. Bonds16

About henicos-4-en-1-yn-3-ol

henicos-4-en-1-yn-3-ol (PubChem CID 1666) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is henicos-4-en-1-yn-3-ol.

Molecular Properties

Compound Namehenicos-4-en-1-yn-3-ol
PubChem CID1666
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Namehenicos-4-en-1-yn-3-ol
SMILESC#CC(O)C=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2,19-22H,3,5-18H2,1H3
InChIKeyHVQYKJVJIUKLMD-UHFFFAOYSA-N
XLogP6.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.41
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 henicos-4-en-1-yn-3-ol?
The IUPAC name of henicos-4-en-1-yn-3-ol (CID 1666) is henicos-4-en-1-yn-3-ol.
What is the SMILES notation for henicos-4-en-1-yn-3-ol?
The canonical SMILES for henicos-4-en-1-yn-3-ol is C#CC(O)C=CCCCCCCCCCCCCCCCC.
What is the InChIKey of henicos-4-en-1-yn-3-ol?
The InChIKey is HVQYKJVJIUKLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)4-2/h2,19-22H,3,5-18H2,1H3.
What are the key properties of henicos-4-en-1-yn-3-ol?
henicos-4-en-1-yn-3-ol has a molecular weight of 306.53 g/mol, XLogP of 6.41, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for henicos-4-en-1-yn-3-ol is sourced from PubChem (CID 1666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).