2,4,6-trimethylhepta-1,3,6-triene

• ChemBase ID: 112779
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC(=C)C/C(=C/C(=C)C)/C
• Canonical SMILES: CC(=C)C/C(=C/C(=C)C)/C
• InChI: InChI=1S/C10H16/c1-8(2)6-10(5)7-9(3)4/h6H,1,3,7H2,2,4-5H3
• InChIKey: ZHGQAJFRWAXWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylhepta-1,3,6-triene
• IUPAC Traditional name: 2,4,6-trimethylhepta-1,3,6-triene
• Synonyms: 2,4,6-TRIMETHYL-1,3,6-HEPTATRIENE

Database IDs

• PubChem SID: 162106866
• PubChem CID: 5368777

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3358927
• LogD (pH = 7.4): 3.3358927
• Log P: 3.3358927
• Molar Refractivity: 48.06 cm^3
• Polarizability: 18.538834 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05225782

MP Biomedicals Rare Chemical collection