4-methyl-5-methylidene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one

• ChemBase ID: 76740
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: O1C(=C)C(OC1=O)(CCC1=C(CCCC1(C)C)C)C
• Canonical SMILES: O=C1OC(=C)C(O1)(C)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C16H24O3/c1-11-7-6-9-15(3,4)13(11)8-10-16(5)12(2)18-14(17)19-16/h2,6-10H2,1,3-5H3
• InChIKey: POAYAXYAHFPDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-methylidene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-methyl-5-methylidene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one
• Synonyms: 4-Methyl-5-methylene-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD01820811
• PubChem SID: 162041643
• PubChem CID: 578418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.281179
• LogD (pH = 7.4): 4.281179
• Log P: 4.281179
• Molar Refractivity: 75.3182 cm^3
• Polarizability: 29.713402 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant