1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid

C12H10O7 — CID 87233983

IUPAC1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC(=O)C2(C(=O)O)C=CC2)C=CC1
InChIInChI=1S/C12H10O7/c13-7(14)11(3-1-4-11)9(17)19-10(18)12(8(15)16)5-2-6-12/h1-3,5H,4,6H2,(H,13,14)(H,15,16)
InChIKeyBWTSWZOJZYGMQH-UHFFFAOYSA-N
MW266.20 g/mol
LogP0.12
Rot. Bonds4

About 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid

1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid (PubChem CID 87233983) has the molecular formula C12H10O7 and a molecular weight of 266.20 g/mol. Its IUPAC name is 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
PubChem CID87233983
Molecular FormulaC12H10O7
Molecular Weight266.20 g/mol
Exact Mass266.04
IUPAC Name1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)C1(C(=O)OC(=O)C2(C(=O)O)C=CC2)C=CC1
InChIInChI=1S/C12H10O7/c13-7(14)11(3-1-4-11)9(17)19-10(18)12(8(15)16)5-2-6-12/h1-3,5H,4,6H2,(H,13,14)(H,15,16)
InChIKeyBWTSWZOJZYGMQH-UHFFFAOYSA-N
XLogP0.12
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid?
The IUPAC name of 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid (CID 87233983) is 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid is O=C(O)C1(C(=O)OC(=O)C2(C(=O)O)C=CC2)C=CC1.
What is the InChIKey of 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid?
The InChIKey is BWTSWZOJZYGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7/c13-7(14)11(3-1-4-11)9(17)19-10(18)12(8(15)16)5-2-6-12/h1-3,5H,4,6H2,(H,13,14)(H,15,16).
What are the key properties of 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid?
1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid has a molecular weight of 266.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxycyclobut-2-ene-1-carbonyl)oxycarbonylcyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 87233983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).