(3E)-5-[(1S,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-yl]pent-3-en-2-one

• ChemBase ID: 183521
• Molecular Formular: C14H22O
• Molecular Mass: 206.32388
• Monoisotopic Mass: 206.16706532
• SMILES: C1(C([C@H]2C[C@@H]1CC2)C/C=C/C(=O)C)(C)C
• Canonical SMILES: CC(=O)/C=C/CC1[C@@H]2CC[C@H](C1(C)C)C2
• InChI: InChI=1S/C14H22O/c1-10(15)5-4-6-13-11-7-8-12(9-11)14(13,2)3/h4-5,11-13H,6-9H2,1-3H3/b5-4+/t11-,12+,13?/m0/s1
• InChIKey: PMWMFQBVQIZNOD-WWVMTZOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-5-[(1S,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-yl]pent-3-en-2-one
• IUPAC Traditional name: (3E)-5-[(1S,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-yl]pent-3-en-2-one

Database IDs

• PubChem SID: 164239431
• PubChem CID: 16395725

CALCULATED PROPERTIES

• Acid pKa: 19.851345
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.548154
• LogD (pH = 7.4): 3.548154
• Log P: 3.548154
• Molar Refractivity: 63.9851 cm^3
• Polarizability: 24.905128 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds