1,2,3,4,5-pentamethyl cyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate

• ChemBase ID: 147903
• Molecular Formular: C15H16O10
• Molecular Mass: 356.28154
• Monoisotopic Mass: 356.07434671
• SMILES: COC(=O)C1C(=C(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=C(C(=C1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C15H16O10/c1-21-11(16)6-7(12(17)22-2)9(14(19)24-4)10(15(20)25-5)8(6)13(18)23-3/h6H,1-5H3
• InChIKey: NJNIOTQAGXGMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentamethyl cyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate
• IUPAC Traditional name: 1,2,3,4,5-pentamethyl cyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate
• Synonyms: Pentamethyl cyclopentadiene-1,2,3,4,5-pentacarboxylate; 环戊二烯-1,2,3,4,5-五羧酸戊甲酯

Database IDs

• CAS Number: 16691-59-1
• MDL Number: MFCD00012264
• PubChem SID: 24858277; 162242084
• PubChem CID: 494485

CALCULATED PROPERTIES

• Acid pKa: 2.7740555
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8254273
• LogD (pH = 7.4): -1.9030212
• Log P: 0.12476362
• Molar Refractivity: 79.3204 cm^3
• Polarizability: 31.332235 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H16O10

DETAILS

Sigma Aldrich - 302848

Application
Potentially useful for the preparation of polyfunctional Diels-Alder adducts.
Packaging
1 g in glass bottle