7,7-diethoxyhept-3-ene

• ChemBase ID: 110592
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCOC(CC/C=C/CC)OCC
• Canonical SMILES: CC/C=C/CCC(OCC)OCC
• InChI: InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3
• InChIKey: BOALWZNGHWYCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-diethoxyhept-3-ene
• IUPAC Traditional name: 7,7-diethoxyhept-3-ene
• Synonyms: cis-4-HEPTENAL DIETHYL ACETAL

Database IDs

• CAS Number: 18492-65-4
• PubChem SID: 162088954
• PubChem CID: 5463725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1840498
• LogD (pH = 7.4): 3.1840498
• Log P: 3.1840498
• Molar Refractivity: 57.1944 cm^3
• Polarizability: 22.13539 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215638

MP Biomedicals Rare Chemical collection