1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-phenylprop-2-enoate

• ChemBase ID: 111616
• Molecular Formular: C19H24O2
• Molecular Mass: 284.39266
• Monoisotopic Mass: 284.17763001
• SMILES: CC1(C)C2CCC1(C)C(C2)OC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(OC1CC2C(C1(C)CC2)(C)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3
• InChIKey: ACTRLDZRLKIJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-phenylprop-2-enoate
• IUPAC Traditional name: 1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 3-phenylprop-2-enoate
• Synonyms: BORNYL CINNAMATE

Database IDs

• CAS Number: 6330-67-2
• PubChem SID: 162089623
• PubChem CID: 5371827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.023349
• LogD (pH = 7.4): 5.023349
• Log P: 5.023349
• Molar Refractivity: 84.882 cm^3
• Polarizability: 33.423946 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05220026

MP Biomedicals Rare Chemical collection