diethyl cyclobut-2-ene-1,1-dicarboxylate

C10H14O4 — CID 141086689

IUPACdiethyl cyclobut-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=CC1
InChIInChI=1S/C10H14O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyGSUHTRJNZLTHOF-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds4

About diethyl cyclobut-2-ene-1,1-dicarboxylate

diethyl cyclobut-2-ene-1,1-dicarboxylate (PubChem CID 141086689) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is diethyl cyclobut-2-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl cyclobut-2-ene-1,1-dicarboxylate
PubChem CID141086689
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namediethyl cyclobut-2-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C=CC1
InChIInChI=1S/C10H14O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyGSUHTRJNZLTHOF-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
diethyl cyclopent-3-ene-1,1-dicarboxylate;diethyl propanedioate
CID 159778737
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
CID 121001949
diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate
CID 19365008
ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
ethyl 2-(1-hydroxy-5,5-dimethylcyclopent-2-en-1-yl)acetate
CID 15749040
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
CID 59379789
ethyl 3-carbonochloridoylbicyclo[1.1.1]pentane-1-carboxylate
CID 130429896

Frequently Asked Questions

What is the IUPAC name of diethyl cyclobut-2-ene-1,1-dicarboxylate?
The IUPAC name of diethyl cyclobut-2-ene-1,1-dicarboxylate (CID 141086689) is diethyl cyclobut-2-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl cyclobut-2-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl cyclobut-2-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C=CC1.
What is the InChIKey of diethyl cyclobut-2-ene-1,1-dicarboxylate?
The InChIKey is GSUHTRJNZLTHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-13-8(11)10(6-5-7-10)9(12)14-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of diethyl cyclobut-2-ene-1,1-dicarboxylate?
diethyl cyclobut-2-ene-1,1-dicarboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl cyclobut-2-ene-1,1-dicarboxylate is sourced from PubChem (CID 141086689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).