3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate

• ChemBase ID: 128725
• Molecular Formular: C17H24O3
• Molecular Mass: 276.37066
• Monoisotopic Mass: 276.17254463
• SMILES: CC(=O)O/C=C/C(=C/CC1C(=C)CCCC1(C)C)/C=O
• Canonical SMILES: O=C/C(=C\CC1C(=C)CCCC1(C)C)/C=C/OC(=O)C
• InChI: InChI=1S/C17H24O3/c1-13-6-5-10-17(3,4)16(13)8-7-15(12-18)9-11-20-14(2)19/h7,9,11-12,16H,1,5-6,8,10H2,2-4H3
• InChIKey: BEKQPDFPPJFVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate
• IUPAC Traditional name: 3-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethylidene]-4-oxobut-1-en-1-yl acetate
• Synonyms: Onchidal

Database IDs

• CAS Number: 67656-42-2
• PubChem SID: 162223031
• PubChem CID: 18348305; 6441116
• Chemspider ID: 4945331
• Wikipedia Title: Onchidal

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.190087
• LogD (pH = 7.4): 3.190087
• Log P: 3.190087
• Molar Refractivity: 81.2721 cm^3
• Polarizability: 31.424309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true