4-(4,8-dimethylnona-3,7-dien-1-yl)-4-methyl-5-methylidene-1,3-dioxolan-2-one

• ChemBase ID: 76741
• Molecular Formular: C16H24O3
• Molecular Mass: 264.35996
• Monoisotopic Mass: 264.17254463
• SMILES: O1C(=C)C(OC1=O)(CC/C=C(/CCC=C(C)C)\C)C
• Canonical SMILES: O=C1OC(=C)C(O1)(C)CC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C16H24O3/c1-12(2)8-6-9-13(3)10-7-11-16(5)14(4)18-15(17)19-16/h8,10H,4,6-7,9,11H2,1-3,5H3
• InChIKey: PNAFHLHESBUDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,8-dimethylnona-3,7-dien-1-yl)-4-methyl-5-methylidene-1,3-dioxolan-2-one
• IUPAC Traditional name: 4-(4,8-dimethylnona-3,7-dien-1-yl)-4-methyl-5-methylidene-1,3-dioxolan-2-one
• Synonyms: 4-(4,8-Dimethylnona-3,7-dien-1-yl)-4-methyl-5-methylene-1,3-dioxolan-2-one

Database IDs

• MDL Number: MFCD01820813
• PubChem SID: 162041644
• PubChem CID: 5365820

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6850543
• LogD (pH = 7.4): 4.6850543
• Log P: 4.6850543
• Molar Refractivity: 78.4153 cm^3
• Polarizability: 30.202353 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant