4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

• ChemBase ID: 129888
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: C1=CC(C)C2CC12C(C)C
• Canonical SMILES: CC1C=CC2(C1C2)C(C)C
• InChI: InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3
• InChIKey: GJYKUZUTZNTBEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
• IUPAC Traditional name: thujene
• Synonyms: α-Thujene; 3-Thujene; Thujiene; Thujene

Database IDs

• CAS Number: 2867-05-2
• PubChem SID: 162224174
• PubChem CID: 520384
• Chemspider ID: 453920
• Wikipedia Title: Thujene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8453193
• LogD (pH = 7.4): 2.8453193
• Log P: 2.8453193
• Molar Refractivity: 44.9889 cm^3
• Polarizability: 17.495043 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true