dimethyl cyclobutane-1,1-dicarboxylate

C8H12O4 — CID 7021469

IUPACdimethyl cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC1
InChIInChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3
InChIKeyKIFHUHBBUBVJNH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.50
Rot. Bonds2

About dimethyl cyclobutane-1,1-dicarboxylate

dimethyl cyclobutane-1,1-dicarboxylate (PubChem CID 7021469) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclobutane-1,1-dicarboxylate
PubChem CID7021469
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl cyclobutane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC1
InChIInChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3
InChIKeyKIFHUHBBUBVJNH-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl cyclobutane-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

Related Compounds

Methyl pivaloylacetate
CID 99597
Diethyl 1,1-cyclobutanedicarboxylate
CID 77410
Dimethyl isobutylmalonate
CID 170218
1,1-Dimethyl 2-methylcyclopropane-1,1-dicarboxylate
CID 13416311
Methyl 1-formylcyclobutane-1-carboxylate
CID 15656335
Methyl 2,2-dimethyl-3-oxopentanoate
CID 18177998
Dimethyl 2-propylmalonate
CID 518868
Diethyl 3-methylcyclobutane-1,1-dicarboxylate
CID 284432
Diethyl methylpropylmalonate
CID 41654
Dimethyl 2,2-dipropylmalonate
CID 589321
1-(Ethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 10559105
Ethyl 1-formylcyclobutanecarboxylate
CID 12226109

Frequently Asked Questions

What is the IUPAC name of dimethyl cyclobutane-1,1-dicarboxylate?
The IUPAC name of dimethyl cyclobutane-1,1-dicarboxylate (CID 7021469) is dimethyl cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl cyclobutane-1,1-dicarboxylate?
The canonical SMILES for dimethyl cyclobutane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCC1.
What is the InChIKey of dimethyl cyclobutane-1,1-dicarboxylate?
The InChIKey is KIFHUHBBUBVJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3.
What are the key properties of dimethyl cyclobutane-1,1-dicarboxylate?
dimethyl cyclobutane-1,1-dicarboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 7021469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).