diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate

C12H20O6 — CID 14143444

IUPACdiethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(OC)(OC)C1
InChIInChI=1S/C12H20O6/c1-5-17-9(13)11(10(14)18-6-2)7-12(8-11,15-3)16-4/h5-8H2,1-4H3
InChIKeyNUOSYTBGDOHQPR-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.88
Rot. Bonds6

About diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate

diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate (PubChem CID 14143444) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
PubChem CID14143444
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namediethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(OC)(OC)C1
InChIInChI=1S/C12H20O6/c1-5-17-9(13)11(10(14)18-6-2)7-12(8-11,15-3)16-4/h5-8H2,1-4H3
InChIKeyNUOSYTBGDOHQPR-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
The IUPAC name of diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate (CID 14143444) is diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(OC)(OC)C1.
What is the InChIKey of diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
The InChIKey is NUOSYTBGDOHQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-5-17-9(13)11(10(14)18-6-2)7-12(8-11,15-3)16-4/h5-8H2,1-4H3.
What are the key properties of diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate?
diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate has a molecular weight of 260.29 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 14143444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).