5-butyl-3-methylbicyclo[4.1.0]hept-2-ene

C12H20 — CID 163599427

IUPAC5-butyl-3-methylbicyclo[4.1.0]hept-2-ene
SMILESCCCCC1CC(C)=CC2CC21
InChIInChI=1S/C12H20/c1-3-4-5-10-6-9(2)7-11-8-12(10)11/h7,10-12H,3-6,8H2,1-2H3
InChIKeyGWHTWJNUMKXZNG-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.78
Rot. Bonds3

About 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene

5-butyl-3-methylbicyclo[4.1.0]hept-2-ene (PubChem CID 163599427) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name5-butyl-3-methylbicyclo[4.1.0]hept-2-ene
PubChem CID163599427
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name5-butyl-3-methylbicyclo[4.1.0]hept-2-ene
SMILESCCCCC1CC(C)=CC2CC21
InChIInChI=1S/C12H20/c1-3-4-5-10-6-9(2)7-11-8-12(10)11/h7,10-12H,3-6,8H2,1-2H3
InChIKeyGWHTWJNUMKXZNG-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-butyl-3-methylbicyclo[4.1.0]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

Related Compounds

3-butylbicyclo[2.1.1]hex-1(5)-ene
CID 163677365
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673
cis-(1S,2S)-2-butylcyclopropan-1-ol
CID 14453674
5-butyl-3-methylcyclohex-2-ene-1-carbaldehyde
CID 174746756
1-methyl-3-propylcyclobutene
CID 14434507
4-butyl-1,3-dimethylcyclohexene;methanol
CID 20561551
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463
trans-(1R,2S)-1-butyl-2-methylcyclopropane
CID 102002542
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146
cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
cis-(1R,2S)-1-butyl-2-ethylcyclopropane
CID 6427612
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene?
The IUPAC name of 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene (CID 163599427) is 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene?
The canonical SMILES for 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene is CCCCC1CC(C)=CC2CC21.
What is the InChIKey of 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene?
The InChIKey is GWHTWJNUMKXZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-3-4-5-10-6-9(2)7-11-8-12(10)11/h7,10-12H,3-6,8H2,1-2H3.
What are the key properties of 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene?
5-butyl-3-methylbicyclo[4.1.0]hept-2-ene has a molecular weight of 164.29 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methylbicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 163599427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).