methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

• ChemBase ID: 247109
• Molecular Formular: C13H14O3
• Molecular Mass: 218.24846
• Monoisotopic Mass: 218.09429431
• SMILES: C1(=O)C(C(=O)OC)CCCc2c1cccc2
• Canonical SMILES: COC(=O)C1CCCc2c(C1=O)cccc2
• InChI: InChI=1S/C13H14O3/c1-16-13(15)11-8-4-6-9-5-2-3-7-10(9)12(11)14/h2-3,5,7,11H,4,6,8H2,1H3
• InChIKey: JDXIXQIVFXMNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate
• IUPAC Traditional name: methyl 5-oxo-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylate
• Synonyms: methyl 5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulene-6-carboxylate

Database IDs

• PubChem SID: 164303019
• PubChem CID: 10104791

CALCULATED PROPERTIES

• Acid pKa: 10.127848
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.606256
• LogD (pH = 7.4): 2.605461
• Log P: 2.6062663
• Molar Refractivity: 59.9885 cm^3
• Polarizability: 23.232328 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.356

Product Information

• Purity: 95%