4,5,5-trimethylheptadec-2-yn-4-ol

C20H38O — CID 87865992

IUPAC4,5,5-trimethylheptadec-2-yn-4-ol
SMILESCC#CC(C)(O)C(C)(C)CCCCCCCCCCCC
InChIInChI=1S/C20H38O/c1-6-8-9-10-11-12-13-14-15-16-18-19(3,4)20(5,21)17-7-2/h21H,6,8-16,18H2,1-5H3
InChIKeyHZTFZTAOGOARIC-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.10
Rot. Bonds12

About 4,5,5-trimethylheptadec-2-yn-4-ol

4,5,5-trimethylheptadec-2-yn-4-ol (PubChem CID 87865992) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 4,5,5-trimethylheptadec-2-yn-4-ol.

Molecular Properties

Compound Name4,5,5-trimethylheptadec-2-yn-4-ol
PubChem CID87865992
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name4,5,5-trimethylheptadec-2-yn-4-ol
SMILESCC#CC(C)(O)C(C)(C)CCCCCCCCCCCC
InChIInChI=1S/C20H38O/c1-6-8-9-10-11-12-13-14-15-16-18-19(3,4)20(5,21)17-7-2/h21H,6,8-16,18H2,1-5H3
InChIKeyHZTFZTAOGOARIC-UHFFFAOYSA-N
XLogP6.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethylheptadec-2-yn-4-ol?
The IUPAC name of 4,5,5-trimethylheptadec-2-yn-4-ol (CID 87865992) is 4,5,5-trimethylheptadec-2-yn-4-ol.
What is the SMILES notation for 4,5,5-trimethylheptadec-2-yn-4-ol?
The canonical SMILES for 4,5,5-trimethylheptadec-2-yn-4-ol is CC#CC(C)(O)C(C)(C)CCCCCCCCCCCC.
What is the InChIKey of 4,5,5-trimethylheptadec-2-yn-4-ol?
The InChIKey is HZTFZTAOGOARIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-6-8-9-10-11-12-13-14-15-16-18-19(3,4)20(5,21)17-7-2/h21H,6,8-16,18H2,1-5H3.
What are the key properties of 4,5,5-trimethylheptadec-2-yn-4-ol?
4,5,5-trimethylheptadec-2-yn-4-ol has a molecular weight of 294.52 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethylheptadec-2-yn-4-ol is sourced from PubChem (CID 87865992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).