methyl 3-butanoyl-4-(heptylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase ID: 183727
• Molecular Formular: C21H35NO4
• Molecular Mass: 365.5069
• Monoisotopic Mass: 365.25660861
• SMILES: C1(=C(CC(C(C1=O)C(=O)OC)(C)C)NCCCCCCC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NCCCCCCC)CC(C(C1=O)C(=O)OC)(C)C
• InChI: InChI=1S/C21H35NO4/c1-6-8-9-10-11-13-22-15-14-21(3,4)18(20(25)26-5)19(24)17(15)16(23)12-7-2/h18,22H,6-14H2,1-5H3
• InChIKey: PBBGNTOZCRYZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-butanoyl-4-(heptylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC Traditional name: methyl 3-butanoyl-4-(heptylamino)-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

Database IDs

• PubChem SID: 164239637
• PubChem CID: 2834804

CALCULATED PROPERTIES

• Acid pKa: 9.376768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8751106
• LogD (pH = 7.4): 4.870692
• Log P: 4.64188
• Molar Refractivity: 104.4335 cm^3
• Polarizability: 40.4856 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds