4-(pyrrolidin-2-yl)hepta-1,6-dien-4-ol

• ChemBase ID: 30157
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: C(C1NCCC1)(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(C1CCCN1)(CC=C)O
• InChI: InChI=1S/C11H19NO/c1-3-7-11(13,8-4-2)10-6-5-9-12-10/h3-4,10,12-13H,1-2,5-9H2
• InChIKey: GVRIOVVQHOPRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-2-yl)hepta-1,6-dien-4-ol
• IUPAC Traditional name: 4-(pyrrolidin-2-yl)hepta-1,6-dien-4-ol
• Synonyms: 4-Pyrrolidin-2-yl-hepta-1,6-dien-4-ol

Database IDs

• MDL Number: MFCD02120317
• PubChem SID: 160993464
• PubChem CID: 3138066

CALCULATED PROPERTIES

• Acid pKa: 14.079549
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6343414
• LogD (pH = 7.4): -1.5159947
• Log P: 1.6059419
• Molar Refractivity: 55.5921 cm^3
• Polarizability: 21.94173 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false