heptyl prop-2-enoate

• ChemBase ID: 108487
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCCCCCCOC(=O)C=C
• Canonical SMILES: CCCCCCCOC(=O)C=C
• InChI: InChI=1S/C10H18O2/c1-3-5-6-7-8-9-12-10(11)4-2/h4H,2-3,5-9H2,1H3
• InChIKey: SCFQUKBBGYTJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl prop-2-enoate
• IUPAC Traditional name: 2-propenoic acid, heptyl ester
• Synonyms: N-HEPTYL ACRYLATE

Database IDs

• CAS Number: 2499-58-3
• PubChem SID: 162094148
• PubChem CID: 17257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5697796
• LogD (pH = 7.4): 3.5697796
• Log P: 3.5697796
• Molar Refractivity: 49.7371 cm^3
• Polarizability: 19.670214 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207547

MP Biomedicals Rare Chemical collection