2,6-diethyl spiro[3.3]heptane-2,6-dicarboxylate

• ChemBase ID: 65324
• Molecular Formular: C13H20O4
• Molecular Mass: 240.2955
• Monoisotopic Mass: 240.13615912
• SMILES: C12(CC(C1)C(=O)OCC)CC(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CC2(C1)CC(C2)C(=O)OCC
• InChI: InChI=1S/C13H20O4/c1-3-16-11(14)9-5-13(6-9)7-10(8-13)12(15)17-4-2/h9-10H,3-8H2,1-2H3
• InChIKey: GNJWXXQQMIJNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethyl spiro[3.3]heptane-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-diethyl spiro[3.3]heptane-2,6-dicarboxylate
• Synonyms: Spiro[3.3]heptane-2,6-dicarboxylic acid diethyl ester

Database IDs

• CAS Number: 132616-34-3
• MDL Number: MFCD18432786
• PubChem SID: 162031063
• PubChem CID: 14792590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7970767
• LogD (pH = 7.4): 1.7970767
• Log P: 1.7970767
• Molar Refractivity: 61.7417 cm^3
• Polarizability: 24.785782 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%