2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate

C13H20O6 — CID 135067009

IUPAC2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1C(C)CCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O6/c1-5-19-10(14)9-8(2)6-7-13(9,11(15)17-3)12(16)18-4/h8-9H,5-7H2,1-4H3
InChIKeyFQLQFHSGQWMCBR-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.93
Rot. Bonds4

About 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate

2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate (PubChem CID 135067009) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate
PubChem CID135067009
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate
SMILESCCOC(=O)C1C(C)CCC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O6/c1-5-19-10(14)9-8(2)6-7-13(9,11(15)17-3)12(16)18-4/h8-9H,5-7H2,1-4H3
InChIKeyFQLQFHSGQWMCBR-UHFFFAOYSA-N
XLogP0.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,3-Diethyl 2-cyclopentylpropanedioate
CID 249269
Ethyl 2-oxo-3-pentyloxolane-3-carboxylate
CID 5045113
1,3-Cyclopentanedicarboxylic acid, 1,2-dimethyl-4,5-dioxo-, 1,3-diethyl ester
CID 175232
Ethyl 2,2-dimethyl-5-oxocyclopentane-1-carboxylate
CID 67339971
Dimethyl 2-methylcyclopentane-1,1-dicarboxylate
CID 14961122
Tetramethyl 1,1,2,2-cyclopentanetetracarboxylate
CID 879029
Dimethyl 3,4-dimethylcyclopentane-1,1-dicarboxylate
CID 54020221
Diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate
CID 154713324
Diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
CID 154714208
Diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
CID 154714831
Diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400950
Hexamethyl cyclopentane-1,1,2,2,4,4-hexacarboxylate
CID 2884525

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate?
The IUPAC name of 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate (CID 135067009) is 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate?
The canonical SMILES for 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate is CCOC(=O)C1C(C)CCC1(C(=O)OC)C(=O)OC.
What is the InChIKey of 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate?
The InChIKey is FQLQFHSGQWMCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-19-10(14)9-8(2)6-7-13(9,11(15)17-3)12(16)18-4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate?
2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O,1-O'-dimethyl 3-methylcyclopentane-1,1,2-tricarboxylate is sourced from PubChem (CID 135067009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).