3-octyldodec-1-yn-1-ol

C20H38O — CID 146459716

IUPAC3-octyldodec-1-yn-1-ol
SMILESCCCCCCCCCC(C#CO)CCCCCCCC
InChIInChI=1S/C20H38O/c1-3-5-7-9-11-13-15-17-20(18-19-21)16-14-12-10-8-6-4-2/h20-21H,3-17H2,1-2H3
InChIKeyMWDYSEXHZHYDQK-UHFFFAOYSA-N
MW294.52 g/mol
LogP6.83
Rot. Bonds15

About 3-octyldodec-1-yn-1-ol

3-octyldodec-1-yn-1-ol (PubChem CID 146459716) has the molecular formula C20H38O and a molecular weight of 294.52 g/mol. Its IUPAC name is 3-octyldodec-1-yn-1-ol.

Molecular Properties

Compound Name3-octyldodec-1-yn-1-ol
PubChem CID146459716
Molecular FormulaC20H38O
Molecular Weight294.52 g/mol
Exact Mass294.29
IUPAC Name3-octyldodec-1-yn-1-ol
SMILESCCCCCCCCCC(C#CO)CCCCCCCC
InChIInChI=1S/C20H38O/c1-3-5-7-9-11-13-15-17-20(18-19-21)16-14-12-10-8-6-4-2/h20-21H,3-17H2,1-2H3
InChIKeyMWDYSEXHZHYDQK-UHFFFAOYSA-N
XLogP6.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.52
LogP ≤ 56.83
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'}

Analyze 3-octyldodec-1-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-octyldodec-1-yn-1-ol?
The IUPAC name of 3-octyldodec-1-yn-1-ol (CID 146459716) is 3-octyldodec-1-yn-1-ol.
What is the SMILES notation for 3-octyldodec-1-yn-1-ol?
The canonical SMILES for 3-octyldodec-1-yn-1-ol is CCCCCCCCCC(C#CO)CCCCCCCC.
What is the InChIKey of 3-octyldodec-1-yn-1-ol?
The InChIKey is MWDYSEXHZHYDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O/c1-3-5-7-9-11-13-15-17-20(18-19-21)16-14-12-10-8-6-4-2/h20-21H,3-17H2,1-2H3.
What are the key properties of 3-octyldodec-1-yn-1-ol?
3-octyldodec-1-yn-1-ol has a molecular weight of 294.52 g/mol, XLogP of 6.83, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyldodec-1-yn-1-ol is sourced from PubChem (CID 146459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).