7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

• ChemBase ID: 186467
• Molecular Formular: C20H35NO3
• Molecular Mass: 337.4968
• Monoisotopic Mass: 337.26169399
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)N
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N)O
• InChI: InChI=1S/C20H35NO3/c1-2-3-6-9-17(22)14-12-16-13-15-19(23)18(16)10-7-4-5-8-11-20(21)24/h12,14,16-18,22H,2-11,13,15H2,1H3,(H2,21,24)/b14-12+/t16-,17-,18+/m0/s1
• InChIKey: MQRNEORINXRRAS-LDDQNKHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide
• IUPAC Traditional name: 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanamide

Database IDs

• PubChem SID: 164242377
• PubChem CID: 11873332

CALCULATED PROPERTIES

• Acid pKa: 16.256742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9331062
• LogD (pH = 7.4): 3.9331064
• Log P: 3.9331064
• Molar Refractivity: 98.7022 cm^3
• Polarizability: 38.49391 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds