butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid

C12H14O10 — CID 67848519

IUPACbutanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CC(=O)C(C(=O)O)CC1=O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H8O6.C4H6O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;5-3(6)1-2-4(7)8/h3-4H,1-2H2,(H,11,12)(H,13,14);1-2H2,(H,5,6)(H,7,8)
InChIKeyXYJOQZLBUUPCOB-UHFFFAOYSA-N
MW318.23 g/mol
LogP-0.74
Rot. Bonds5

About butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid

butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid (PubChem CID 67848519) has the molecular formula C12H14O10 and a molecular weight of 318.23 g/mol. Its IUPAC name is butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid.

Molecular Properties

Compound Namebutanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid
PubChem CID67848519
Molecular FormulaC12H14O10
Molecular Weight318.23 g/mol
Exact Mass318.06
IUPAC Namebutanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid
SMILESO=C(O)C1CC(=O)C(C(=O)O)CC1=O.O=C(O)CCC(=O)O
InChIInChI=1S/C8H8O6.C4H6O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;5-3(6)1-2-4(7)8/h3-4H,1-2H2,(H,11,12)(H,13,14);1-2H2,(H,5,6)(H,7,8)
InChIKeyXYJOQZLBUUPCOB-UHFFFAOYSA-N
XLogP-0.74
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid?
The IUPAC name of butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid (CID 67848519) is butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid.
What is the SMILES notation for butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid?
The canonical SMILES for butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid is O=C(O)C1CC(=O)C(C(=O)O)CC1=O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid?
The InChIKey is XYJOQZLBUUPCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6.C4H6O4/c9-5-1-3(7(11)12)6(10)2-4(5)8(13)14;5-3(6)1-2-4(7)8/h3-4H,1-2H2,(H,11,12)(H,13,14);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid?
butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid has a molecular weight of 318.23 g/mol, XLogP of -0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2,5-dioxocyclohexane-1,4-dicarboxylic acid is sourced from PubChem (CID 67848519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).