diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate

C15H26O4 — CID 135069929

IUPACdiethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(C)C(C)(C)C1
InChIInChI=1S/C15H26O4/c1-7-18-11(16)15(12(17)19-8-2)9-13(3,4)14(5,6)10-15/h7-10H2,1-6H3
InChIKeyFSPCOVBVBYUQMP-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.95
Rot. Bonds4

About diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate

diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate (PubChem CID 135069929) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate
PubChem CID135069929
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(C)C(C)(C)C1
InChIInChI=1S/C15H26O4/c1-7-18-11(16)15(12(17)19-8-2)9-13(3,4)14(5,6)10-15/h7-10H2,1-6H3
InChIKeyFSPCOVBVBYUQMP-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate (CID 135069929) is diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)(C)C(C)(C)C1.
What is the InChIKey of diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate?
The InChIKey is FSPCOVBVBYUQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-18-11(16)15(12(17)19-8-2)9-13(3,4)14(5,6)10-15/h7-10H2,1-6H3.
What are the key properties of diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate?
diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3,4,4-tetramethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 135069929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).