3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol

C18H24O2 — CID 64731120

IUPAC3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(OC2CC(C)CC(C)C2)c(C#CCO)c1
InChIInChI=1S/C18H24O2/c1-13-6-7-18(16(10-13)5-4-8-19)20-17-11-14(2)9-15(3)12-17/h6-7,10,14-15,17,19H,8-9,11-12H2,1-3H3
InChIKeyIWBGATVMHKJROB-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.54
Rot. Bonds2

About 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol

3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol (PubChem CID 64731120) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol
PubChem CID64731120
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol
SMILESCc1ccc(OC2CC(C)CC(C)C2)c(C#CCO)c1
InChIInChI=1S/C18H24O2/c1-13-6-7-18(16(10-13)5-4-8-19)20-17-11-14(2)9-15(3)12-17/h6-7,10,14-15,17,19H,8-9,11-12H2,1-3H3
InChIKeyIWBGATVMHKJROB-UHFFFAOYSA-N
XLogP3.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-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-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol (CID 64731120) is 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol is Cc1ccc(OC2CC(C)CC(C)C2)c(C#CCO)c1.
What is the InChIKey of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol?
The InChIKey is IWBGATVMHKJROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O2/c1-13-6-7-18(16(10-13)5-4-8-19)20-17-11-14(2)9-15(3)12-17/h6-7,10,14-15,17,19H,8-9,11-12H2,1-3H3.
What are the key properties of 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol?
3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol has a molecular weight of 272.39 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylcyclohexyl)oxy-5-methylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 64731120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).