2,9-dimethyldec-5-yne

• ChemBase ID: 112818
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: CC(C)CCC#CCCC(C)C
• Canonical SMILES: CC(CCC#CCCC(C)C)C
• InChI: InChI=1S/C12H22/c1-11(2)9-7-5-6-8-10-12(3)4/h11-12H,7-10H2,1-4H3
• InChIKey: RCFYJIGZQAOTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,9-dimethyldec-5-yne
• IUPAC Traditional name: 2,9-dimethyldec-5-yne
• Synonyms: 2,9-DIMETHYL-5-DECYNE

Database IDs

• CAS Number: 19550-56-2
• PubChem SID: 162097714
• PubChem CID: 140552

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.068157
• LogD (pH = 7.4): 5.068157
• Log P: 5.068157
• Molar Refractivity: 56.270798 cm^3
• Polarizability: 21.799913 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05226034

MP Biomedicals Rare Chemical collection