2-cyclohexylethynylcyclohexane

C14H22 — CID 4961722

IUPAC2-cyclohexylethynylcyclohexane
SMILESC(#CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h13-14H,1-10H2
InChIKeyPLSMLGKJCKKEDA-UHFFFAOYSA-N
MW190.33 g/mol
LogP4.15
Rot. Bonds

About 2-cyclohexylethynylcyclohexane

2-cyclohexylethynylcyclohexane (PubChem CID 4961722) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is 2-cyclohexylethynylcyclohexane.

Molecular Properties

Compound Name2-cyclohexylethynylcyclohexane
PubChem CID4961722
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name2-cyclohexylethynylcyclohexane
SMILESC(#CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h13-14H,1-10H2
InChIKeyPLSMLGKJCKKEDA-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-cyclohexylethynylcyclohexane 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 2-cyclohexylethynylcyclohexane?
The IUPAC name of 2-cyclohexylethynylcyclohexane (CID 4961722) is 2-cyclohexylethynylcyclohexane.
What is the SMILES notation for 2-cyclohexylethynylcyclohexane?
The canonical SMILES for 2-cyclohexylethynylcyclohexane is C(#CC1CCCCC1)C1CCCCC1.
What is the InChIKey of 2-cyclohexylethynylcyclohexane?
The InChIKey is PLSMLGKJCKKEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h13-14H,1-10H2.
What are the key properties of 2-cyclohexylethynylcyclohexane?
2-cyclohexylethynylcyclohexane has a molecular weight of 190.33 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethynylcyclohexane is sourced from PubChem (CID 4961722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).