1,6-dimethyl 2,5-dimethylhexanedioate

• ChemBase ID: 112320
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: COC(=O)C(C)CCC(C)C(=O)OC
• Canonical SMILES: COC(=O)C(CCC(C(=O)OC)C)C
• InChI: InChI=1S/C10H18O4/c1-7(9(11)13-3)5-6-8(2)10(12)14-4/h7-8H,5-6H2,1-4H3
• InChIKey: LHJHRVVZHAHRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl 2,5-dimethylhexanedioate
• IUPAC Traditional name: 1,6-dimethyl 2,5-dimethylhexanedioate
• Synonyms: DIMETHYL 2,5-DIMETHYL ADIPATE

Database IDs

• CAS Number: 19550-58-4
• PubChem SID: 162097311
• PubChem CID: 5159000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.868415
• LogD (pH = 7.4): 1.868415
• Log P: 1.868415
• Molar Refractivity: 51.4262 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223497

MP Biomedicals Rare Chemical collection