3-methylcyclobut-2-ene-1,2-dicarboxylic acid

C7H8O4 — CID 21037

IUPAC3-methylcyclobut-2-ene-1,2-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C7H8O4/c1-3-2-4(6(8)9)5(3)7(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyRCIQMZDMRSJPME-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.49
Rot. Bonds2

About 3-methylcyclobut-2-ene-1,2-dicarboxylic acid

3-methylcyclobut-2-ene-1,2-dicarboxylic acid (PubChem CID 21037) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-methylcyclobut-2-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-methylcyclobut-2-ene-1,2-dicarboxylic acid
PubChem CID21037
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-methylcyclobut-2-ene-1,2-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C7H8O4/c1-3-2-4(6(8)9)5(3)7(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyRCIQMZDMRSJPME-UHFFFAOYSA-N
XLogP0.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclopentene-1,2-dicarboxylic acid
CID 54433583
Cyclopent-2-ene-1,2-dicarboxylic acid 1-methyl ester
CID 11126693
1,2,3-Tricarboxy-1-cyclopentene
CID 193139
3-Methyl-2-cyclopentene-1,2-dicarboxylic acid
CID 4392337
2-Hexene-1,2,3,6-tetracarboxylic acid
CID 129813093
6-Methylcyclohexene-1,2,3-tricarboxylic acid
CID 21486160
3-Methylcyclobutene-1,2-dicarboxylic acid
CID 21884975
Cyclohexene-1,2,3-tricarboxylic acid
CID 22723502
2-Ethyl-3-nonan-3-ylidenebutanedioic acid
CID 53976915
(2S)-3-cyclohexylidene-2-ethyl-2-(2-methylpropyl)butanedioic acid
CID 57229221
2,4-Dimethylcyclobutene-1-carboxylic acid
CID 60107904
5-Methylcyclopent-2-ene-1,2-dicarboxylic acid
CID 66858639

Frequently Asked Questions

What is the IUPAC name of 3-methylcyclobut-2-ene-1,2-dicarboxylic acid?
The IUPAC name of 3-methylcyclobut-2-ene-1,2-dicarboxylic acid (CID 21037) is 3-methylcyclobut-2-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-methylcyclobut-2-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3-methylcyclobut-2-ene-1,2-dicarboxylic acid is CC1=C(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 3-methylcyclobut-2-ene-1,2-dicarboxylic acid?
The InChIKey is RCIQMZDMRSJPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-3-2-4(6(8)9)5(3)7(10)11/h4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-methylcyclobut-2-ene-1,2-dicarboxylic acid?
3-methylcyclobut-2-ene-1,2-dicarboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclobut-2-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 21037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).