cyclobut-3-ene-1,2-dicarboxylate

C6H4O4-2 — CID 134887160

IUPACcyclobut-3-ene-1,2-dicarboxylate
SMILESO=C([O-])C1C=CC1C(=O)[O-]
InChIInChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2
InChIKeyYHAJXZJGWSOHHZ-UHFFFAOYSA-L
MW140.09 g/mol
LogP-2.71
Rot. Bonds2

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

cyclobut-3-ene-1,2-dicarboxylate (PubChem CID 134887160) has the molecular formula C6H4O4-2 and a molecular weight of 140.09 g/mol. Its IUPAC name is cyclobut-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namecyclobut-3-ene-1,2-dicarboxylate
PubChem CID134887160
Molecular FormulaC6H4O4-2
Molecular Weight140.09 g/mol
Exact Mass140.01
IUPAC Namecyclobut-3-ene-1,2-dicarboxylate
SMILESO=C([O-])C1C=CC1C(=O)[O-]
InChIInChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2
InChIKeyYHAJXZJGWSOHHZ-UHFFFAOYSA-L
XLogP-2.71
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.09
LogP ≤ 5-2.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
CID 573877
(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
Dimethyl cis-cyclobut-3-ene-1,2-dicarboxylate
CID 10855912
Cyclobut-3-ene-1,2-dicarboxylic acid
CID 22316112
Potassium monohydrophthalate
CID 67907901
[Hydroxy-[4-[hydroxy(oxoniumylidene)methyl]cyclobut-2-en-1-yl]methylidene]oxidanium
CID 134898092
(1R,4S)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 13931697
2-[(E)-but-1-enyl]-3-methylbutanedioic acid
CID 21482433
(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 45084877
2-But-1-enyl-3-methylbutanedioic acid
CID 73793956
2-Methyl-3-prop-1-enylbutanedioic acid
CID 85584602
Cyclohexa-3,5-diene-1,2-dicarboxylate
CID 9543383

Frequently Asked Questions

What is the IUPAC name of cyclobut-3-ene-1,2-dicarboxylate?
The IUPAC name of cyclobut-3-ene-1,2-dicarboxylate (CID 134887160) is cyclobut-3-ene-1,2-dicarboxylate.
What is the SMILES notation for cyclobut-3-ene-1,2-dicarboxylate?
The canonical SMILES for cyclobut-3-ene-1,2-dicarboxylate is O=C([O-])C1C=CC1C(=O)[O-].
What is the InChIKey of cyclobut-3-ene-1,2-dicarboxylate?
The InChIKey is YHAJXZJGWSOHHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H6O4/c7-5(8)3-1-2-4(3)6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2.
What are the key properties of cyclobut-3-ene-1,2-dicarboxylate?
cyclobut-3-ene-1,2-dicarboxylate has a molecular weight of 140.09 g/mol, XLogP of -2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobut-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 134887160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).