1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol

C13H22O — CID 65391400

IUPAC1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol
SMILESCC#CCC(O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H22O/c1-4-5-6-12(14)11-7-9-13(2,3)10-8-11/h11-12,14H,6-10H2,1-3H3
InChIKeyVJUBQRAUYUHVPZ-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.98
Rot. Bonds2

About 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol

1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol (PubChem CID 65391400) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol
PubChem CID65391400
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol
SMILESCC#CCC(O)C1CCC(C)(C)CC1
InChIInChI=1S/C13H22O/c1-4-5-6-12(14)11-7-9-13(2,3)10-8-11/h11-12,14H,6-10H2,1-3H3
InChIKeyVJUBQRAUYUHVPZ-UHFFFAOYSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethylcyclohexyl)pent-3-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 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol (CID 65391400) is 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol is CC#CCC(O)C1CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol?
The InChIKey is VJUBQRAUYUHVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-5-6-12(14)11-7-9-13(2,3)10-8-11/h11-12,14H,6-10H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol?
1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol has a molecular weight of 194.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)pent-3-yn-1-ol is sourced from PubChem (CID 65391400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).