6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl formate

• ChemBase ID: 119564
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: C(=C(C)C)CC(CC=C(C)C)C(OC=O)C
• Canonical SMILES: O=COC(C(CC=C(C)C)CC=C(C)C)C
• InChI: InChI=1S/C14H24O2/c1-11(2)6-8-14(9-7-12(3)4)13(5)16-10-15/h6-7,10,13-14H,8-9H2,1-5H3
• InChIKey: IFISFRGQBAWKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl formate
• IUPAC Traditional name: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl formate
• Synonyms: 6-methyl-3-(3-methylbut-2-en-1-yl)hept-5-en-2-yl formate

Database IDs

• PubChem SID: 162107832
• PubChem CID: 3646224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.965019
• LogD (pH = 7.4): 3.965019
• Log P: 3.965019
• Molar Refractivity: 69.4885 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds