heptadec-1-yne

• ChemBase ID: 112816
• Molecular Formular: C17H32
• Molecular Mass: 236.43598
• Monoisotopic Mass: 236.25040102
• SMILES: CCCCCCCCCCCCCCCC#C
• Canonical SMILES: CCCCCCCCCCCCCCCC#C
• InChI: InChI=1S/C17H32/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h1H,4-17H2,2H3
• InChIKey: DQDNKQWGBZFFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadec-1-yne
• IUPAC Traditional name: heptadec-1-yne
• Synonyms: 1-HEPTADECYNE

Database IDs

• CAS Number: 26186-00-5
• PubChem SID: 162097565
• PubChem CID: 141274

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2142386
• LogD (pH = 7.4): 7.2142386
• Log P: 7.2142386
• Molar Refractivity: 78.4808 cm^3
• Polarizability: 31.035091 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05226030

MP Biomedicals Rare Chemical collection