3-cyclohexylcycloheptyne

C13H20 — CID 21224661

IUPAC3-cyclohexylcycloheptyne
SMILESC1#CC(C2CCCCC2)CCCC1
InChIInChI=1S/C13H20/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h12-13H,1-4,6-8,10-11H2
InChIKeyJMRNHXONAZYSNL-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.76
Rot. Bonds1

About 3-cyclohexylcycloheptyne

3-cyclohexylcycloheptyne (PubChem CID 21224661) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 3-cyclohexylcycloheptyne.

Molecular Properties

Compound Name3-cyclohexylcycloheptyne
PubChem CID21224661
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name3-cyclohexylcycloheptyne
SMILESC1#CC(C2CCCCC2)CCCC1
InChIInChI=1S/C13H20/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h12-13H,1-4,6-8,10-11H2
InChIKeyJMRNHXONAZYSNL-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-cyclohexylcycloheptyne 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-cyclohexylcycloheptyne?
The IUPAC name of 3-cyclohexylcycloheptyne (CID 21224661) is 3-cyclohexylcycloheptyne.
What is the SMILES notation for 3-cyclohexylcycloheptyne?
The canonical SMILES for 3-cyclohexylcycloheptyne is C1#CC(C2CCCCC2)CCCC1.
What is the InChIKey of 3-cyclohexylcycloheptyne?
The InChIKey is JMRNHXONAZYSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-13/h12-13H,1-4,6-8,10-11H2.
What are the key properties of 3-cyclohexylcycloheptyne?
3-cyclohexylcycloheptyne has a molecular weight of 176.30 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylcycloheptyne is sourced from PubChem (CID 21224661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).