hex-3-en-1-yl pentanoate

• ChemBase ID: 110717
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCC(=O)OCC/C=C/CC
• Canonical SMILES: CCCCC(=O)OCC/C=C/CC
• InChI: InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3
• InChIKey: XPFTVTFOOTVHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hex-3-en-1-yl pentanoate
• IUPAC Traditional name: hex-3-en-1-yl pentanoate
• Synonyms: cis-3-HEXENYLVALERATE

Database IDs

• PubChem SID: 162105771
• PubChem CID: 5352976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3633363
• LogD (pH = 7.4): 3.3633363
• Log P: 3.3633363
• Molar Refractivity: 55.4339 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216029

MP Biomedicals Rare Chemical collection