(3S)-heptadeca-1,9-dien-4,6-diyn-3-ol

• ChemBase ID: 127382
• Molecular Formular: C17H24O
• Molecular Mass: 244.37186
• Monoisotopic Mass: 244.18271539
• SMILES: C(#CC#C[C@@H](O)C=C)C/C=C/CCCCCCC
• Canonical SMILES: CCCCCCC/C=C/CC#CC#C[C@H](C=C)O
• InChI: InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/t17-/m0/s1
• InChIKey: UGJAEDFOKNAMQD-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-heptadeca-1,9-dien-4,6-diyn-3-ol
• IUPAC Traditional name: (3S)-heptadeca-1,9-dien-4,6-diyn-3-ol
• Synonyms: Carotatoxin; Falcarinol

Database IDs

• CAS Number: 21852-80-2
• PubChem SID: 162221703
• PubChem CID: 71308196; 5469789
• Chemspider ID: 4580244
• KEGG ID: C08450
• Wikipedia Title: Falcarinol

CALCULATED PROPERTIES

• Acid pKa: 13.289411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.449993
• LogD (pH = 7.4): 5.4499927
• Log P: 5.449993
• Molar Refractivity: 81.2642 cm^3
• Polarizability: 30.027004 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false