pent-1-en-1-yl 2-methylbenzoate

• ChemBase ID: 112680
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CCC/C=C/OC(=O)c1ccccc1C
• Canonical SMILES: CCC/C=C/OC(=O)c1ccccc1C
• InChI: InChI=1S/C13H16O2/c1-3-4-7-10-15-13(14)12-9-6-5-8-11(12)2/h5-10H,3-4H2,1-2H3
• InChIKey: LMLSLFNWQXRJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pent-1-en-1-yl 2-methylbenzoate
• IUPAC Traditional name: pent-1-en-1-yl 2-methylbenzoate
• Synonyms: METHYL PENTENYL BENZOATE

Database IDs

• PubChem SID: 162106767
• PubChem CID: 25021931

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.270591
• LogD (pH = 7.4): 4.270591
• Log P: 4.270591
• Molar Refractivity: 61.6922 cm^3
• Polarizability: 23.643543 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225270

MP Biomedicals Rare Chemical collection