3,4-dimethylbicyclo[4.1.0]hept-3-ene

C9H14 — CID 12651895

IUPAC3,4-dimethylbicyclo[4.1.0]hept-3-ene
SMILESCC1=C(C)CC2CC2C1
InChIInChI=1S/C9H14/c1-6-3-8-5-9(8)4-7(6)2/h8-9H,3-5H2,1-2H3
InChIKeyBOQXZTQIUYCWFK-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.75
Rot. Bonds

About 3,4-dimethylbicyclo[4.1.0]hept-3-ene

3,4-dimethylbicyclo[4.1.0]hept-3-ene (PubChem CID 12651895) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 3,4-dimethylbicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name3,4-dimethylbicyclo[4.1.0]hept-3-ene
PubChem CID12651895
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name3,4-dimethylbicyclo[4.1.0]hept-3-ene
SMILESCC1=C(C)CC2CC2C1
InChIInChI=1S/C9H14/c1-6-3-8-5-9(8)4-7(6)2/h8-9H,3-5H2,1-2H3
InChIKeyBOQXZTQIUYCWFK-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.75
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 3,4-dimethylbicyclo[4.1.0]hept-3-ene?
The IUPAC name of 3,4-dimethylbicyclo[4.1.0]hept-3-ene (CID 12651895) is 3,4-dimethylbicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for 3,4-dimethylbicyclo[4.1.0]hept-3-ene?
The canonical SMILES for 3,4-dimethylbicyclo[4.1.0]hept-3-ene is CC1=C(C)CC2CC2C1.
What is the InChIKey of 3,4-dimethylbicyclo[4.1.0]hept-3-ene?
The InChIKey is BOQXZTQIUYCWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-6-3-8-5-9(8)4-7(6)2/h8-9H,3-5H2,1-2H3.
What are the key properties of 3,4-dimethylbicyclo[4.1.0]hept-3-ene?
3,4-dimethylbicyclo[4.1.0]hept-3-ene has a molecular weight of 122.21 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 12651895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).