hept-2-en-1-yl acetate

• ChemBase ID: 110591
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCCC/C=C/COC(=O)C
• Canonical SMILES: CCCC/C=C/COC(=O)C
• InChI: InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h6-7H,3-5,8H2,1-2H3
• InChIKey: AWCPMVVOGVEPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hept-2-en-1-yl acetate
• IUPAC Traditional name: hept-2-en-1-yl acetate
• Synonyms: 2-HEPTENYLACETATE

Database IDs

• PubChem SID: 162106397
• PubChem CID: 5363203

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.374139
• LogD (pH = 7.4): 2.374139
• Log P: 2.374139
• Molar Refractivity: 46.052 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215636

MP Biomedicals Rare Chemical collection