2-hexan-3-ylbicyclo[3.2.0]hept-2-ene

C13H22 — CID 163844426

IUPAC2-hexan-3-ylbicyclo[3.2.0]hept-2-ene
SMILESCCCC(CC)C1=CCC2CCC12
InChIInChI=1S/C13H22/c1-3-5-10(4-2)12-8-6-11-7-9-13(11)12/h8,10-11,13H,3-7,9H2,1-2H3
InChIKeyOOWQWEHUVOKWNZ-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.17
Rot. Bonds4

About 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene

2-hexan-3-ylbicyclo[3.2.0]hept-2-ene (PubChem CID 163844426) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene.

Molecular Properties

Compound Name2-hexan-3-ylbicyclo[3.2.0]hept-2-ene
PubChem CID163844426
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-hexan-3-ylbicyclo[3.2.0]hept-2-ene
SMILESCCCC(CC)C1=CCC2CCC12
InChIInChI=1S/C13H22/c1-3-5-10(4-2)12-8-6-11-7-9-13(11)12/h8,10-11,13H,3-7,9H2,1-2H3
InChIKeyOOWQWEHUVOKWNZ-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene 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-hexan-3-ylbicyclo[3.2.0]hept-2-ene?
The IUPAC name of 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene (CID 163844426) is 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene.
What is the SMILES notation for 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene?
The canonical SMILES for 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene is CCCC(CC)C1=CCC2CCC12.
What is the InChIKey of 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene?
The InChIKey is OOWQWEHUVOKWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-3-5-10(4-2)12-8-6-11-7-9-13(11)12/h8,10-11,13H,3-7,9H2,1-2H3.
What are the key properties of 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene?
2-hexan-3-ylbicyclo[3.2.0]hept-2-ene has a molecular weight of 178.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-ylbicyclo[3.2.0]hept-2-ene is sourced from PubChem (CID 163844426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).