1,1-diethoxypent-2-yne

• ChemBase ID: 107009
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCOC(OCC)C#CCC
• Canonical SMILES: CCOC(C#CCC)OCC
• InChI: InChI=1S/C9H16O2/c1-4-7-8-9(10-5-2)11-6-3/h9H,4-6H2,1-3H3
• InChIKey: ZBTHMAVIHNEVLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethoxypent-2-yne
• IUPAC Traditional name: 1,1-diethoxypent-2-yne
• Synonyms: 2-PENTYNYLALDEHYDE DIETHYLACETAL

Database IDs

• CAS Number: 18229-77-1
• PubChem SID: 162093769
• PubChem CID: 7010453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6261497
• LogD (pH = 7.4): 2.6261497
• Log P: 2.6261497
• Molar Refractivity: 45.9728 cm^3
• Polarizability: 17.591846 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202210

MP Biomedicals Rare Chemical collection