3-cyclohexylbut-1-enylcyclohexane

C16H28 — CID 556960

IUPAC3-cyclohexylbut-1-enylcyclohexane
SMILESCC(C=CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h12-16H,2-11H2,1H3
InChIKeyPPUBIAGVZQXFTH-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.34
Rot. Bonds3

About 3-cyclohexylbut-1-enylcyclohexane

3-cyclohexylbut-1-enylcyclohexane (PubChem CID 556960) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is 3-cyclohexylbut-1-enylcyclohexane.

Molecular Properties

Compound Name3-cyclohexylbut-1-enylcyclohexane
PubChem CID556960
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Name3-cyclohexylbut-1-enylcyclohexane
SMILESCC(C=CC1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H28/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h12-16H,2-11H2,1H3
InChIKeyPPUBIAGVZQXFTH-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-cyclohexylbut-1-enylcyclohexane 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-cyclohexylbut-1-enylcyclohexane?
The IUPAC name of 3-cyclohexylbut-1-enylcyclohexane (CID 556960) is 3-cyclohexylbut-1-enylcyclohexane.
What is the SMILES notation for 3-cyclohexylbut-1-enylcyclohexane?
The canonical SMILES for 3-cyclohexylbut-1-enylcyclohexane is CC(C=CC1CCCCC1)C1CCCCC1.
What is the InChIKey of 3-cyclohexylbut-1-enylcyclohexane?
The InChIKey is PPUBIAGVZQXFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28/c1-14(16-10-6-3-7-11-16)12-13-15-8-4-2-5-9-15/h12-16H,2-11H2,1H3.
What are the key properties of 3-cyclohexylbut-1-enylcyclohexane?
3-cyclohexylbut-1-enylcyclohexane has a molecular weight of 220.40 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylbut-1-enylcyclohexane is sourced from PubChem (CID 556960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).