3-methylbicyclo[4.1.0]hept-2-ene

C8H12 — CID 23269081

IUPAC3-methylbicyclo[4.1.0]hept-2-ene
SMILESCC1=CC2CC2CC1
InChIInChI=1S/C8H12/c1-6-2-3-7-5-8(7)4-6/h4,7-8H,2-3,5H2,1H3
InChIKeyVYMSIXMOPKAKTQ-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.36
Rot. Bonds

About 3-methylbicyclo[4.1.0]hept-2-ene

3-methylbicyclo[4.1.0]hept-2-ene (PubChem CID 23269081) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-methylbicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name3-methylbicyclo[4.1.0]hept-2-ene
PubChem CID23269081
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name3-methylbicyclo[4.1.0]hept-2-ene
SMILESCC1=CC2CC2CC1
InChIInChI=1S/C8H12/c1-6-2-3-7-5-8(7)4-6/h4,7-8H,2-3,5H2,1H3
InChIKeyVYMSIXMOPKAKTQ-UHFFFAOYSA-N
XLogP2.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbicyclo[4.1.0]hept-2-ene?
The IUPAC name of 3-methylbicyclo[4.1.0]hept-2-ene (CID 23269081) is 3-methylbicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for 3-methylbicyclo[4.1.0]hept-2-ene?
The canonical SMILES for 3-methylbicyclo[4.1.0]hept-2-ene is CC1=CC2CC2CC1.
What is the InChIKey of 3-methylbicyclo[4.1.0]hept-2-ene?
The InChIKey is VYMSIXMOPKAKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-6-2-3-7-5-8(7)4-6/h4,7-8H,2-3,5H2,1H3.
What are the key properties of 3-methylbicyclo[4.1.0]hept-2-ene?
3-methylbicyclo[4.1.0]hept-2-ene has a molecular weight of 108.18 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 23269081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).