1,6-dimethyl (2E)-hex-2-enedioate

• ChemBase ID: 287517
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: O=C(OC)/C=C/CCC(=O)OC
• Canonical SMILES: COC(=O)CC/C=C/C(=O)OC
• InChI: InChI=1S/C8H12O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3,5H,4,6H2,1-2H3/b5-3+
• InChIKey: QPFMISCWBTXLFC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethyl (2E)-hex-2-enedioate
• IUPAC Traditional name: 1,6-dimethyl (2E)-hex-2-enedioate
• Synonyms: (E)-Dimethyl hex-2-enedioate

Database IDs

• CAS Number: 25126-93-6
• PubChem SID: 180673048
• PubChem CID: 5372577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0135993
• LogD (pH = 7.4): 1.0135993
• Log P: 1.0135993
• Molar Refractivity: 43.3705 cm^3
• Polarizability: 16.818705 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%