dimethyl cyclobut-3-ene-1,2-dicarboxylate

C8H10O4 — CID 573877

IUPACdimethyl cyclobut-3-ene-1,2-dicarboxylate
SMILESCOC(=O)C1C=CC1C(=O)OC
InChIInChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3
InChIKeyJVUZUQBWCVDGGJ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.13
Rot. Bonds2

About dimethyl cyclobut-3-ene-1,2-dicarboxylate

dimethyl cyclobut-3-ene-1,2-dicarboxylate (PubChem CID 573877) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is dimethyl cyclobut-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl cyclobut-3-ene-1,2-dicarboxylate
PubChem CID573877
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namedimethyl cyclobut-3-ene-1,2-dicarboxylate
SMILESCOC(=O)C1C=CC1C(=O)OC
InChIInChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3
InChIKeyJVUZUQBWCVDGGJ-UHFFFAOYSA-N
XLogP0.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl cyclobut-3-ene-1,2-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

Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
(1S,4R)-4-(Methoxycarbonyl)cyclobut-2-enecarboxylic acid
CID 10855713
Dimethyl cis-cyclobut-3-ene-1,2-dicarboxylate
CID 10855912
Diethyl cyclohexa-3,5-diene-1,2-dicarboxylate
CID 235169
Butenylsuccinic acid
CID 53797676
2-Pent-1-enylbutanedioic acid
CID 85451754
(E,2R,3S)-3-methoxycarbonyl-2-methylnon-4-enoic acid
CID 163049649
Succinic acid, isobutyl trans-hex-3-enyl ester
CID 91697905
Succinic acid, cis-hex-3-enyl isobutyl ester
CID 91697929
Dimethyl 2-ethenylbutanedioate
CID 14176387
(cis-Cyclobut-3-ene-1,2-diyl)bis(methylene)diacetate
CID 11041723

Frequently Asked Questions

What is the IUPAC name of dimethyl cyclobut-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl cyclobut-3-ene-1,2-dicarboxylate (CID 573877) is dimethyl cyclobut-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl cyclobut-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl cyclobut-3-ene-1,2-dicarboxylate is COC(=O)C1C=CC1C(=O)OC.
What is the InChIKey of dimethyl cyclobut-3-ene-1,2-dicarboxylate?
The InChIKey is JVUZUQBWCVDGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3.
What are the key properties of dimethyl cyclobut-3-ene-1,2-dicarboxylate?
dimethyl cyclobut-3-ene-1,2-dicarboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cyclobut-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 573877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).