butanedioic acid;2-oxopentanedioic acid

C9H12O9 — CID 87572846

IUPACbutanedioic acid;2-oxopentanedioic acid
SMILESO=C(O)CCC(=O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H6O5.C4H6O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyJEHQQQPXAKVYAR-UHFFFAOYSA-N
MW264.19 g/mol
LogP-0.56
Rot. Bonds7

About butanedioic acid;2-oxopentanedioic acid

butanedioic acid;2-oxopentanedioic acid (PubChem CID 87572846) has the molecular formula C9H12O9 and a molecular weight of 264.19 g/mol. Its IUPAC name is butanedioic acid;2-oxopentanedioic acid.

Molecular Properties

Compound Namebutanedioic acid;2-oxopentanedioic acid
PubChem CID87572846
Molecular FormulaC9H12O9
Molecular Weight264.19 g/mol
Exact Mass264.05
IUPAC Namebutanedioic acid;2-oxopentanedioic acid
SMILESO=C(O)CCC(=O)C(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C5H6O5.C4H6O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8)
InChIKeyJEHQQQPXAKVYAR-UHFFFAOYSA-N
XLogP-0.56
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

lanthanum;2-oxopentanedioic acid
CID 174979483
CID 87242342
CID 87242342
magnesium;hydride;2-oxopentanedioic acid
CID 173080556
2-oxopentanedioic acid;propanoic acid
CID 159621051
2-oxopentanedioic acid;propane-1,2,3-triol
CID 172704231
5-oxohexanoic acid;2-oxopentanedioic acid
CID 158756132
2-oxotridecanedioic acid
CID 57104850
2-oxononadecanedioic acid
CID 19882771
bis(butanedioic acid);carbonic acid
CID 159577506
trisodium;butanedioic acid
CID 175698490
butanedioic acid;hydrochloride
CID 87113713
bis(butanedioic acid);silane
CID 173419629

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-oxopentanedioic acid?
The IUPAC name of butanedioic acid;2-oxopentanedioic acid (CID 87572846) is butanedioic acid;2-oxopentanedioic acid.
What is the SMILES notation for butanedioic acid;2-oxopentanedioic acid?
The canonical SMILES for butanedioic acid;2-oxopentanedioic acid is O=C(O)CCC(=O)C(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-oxopentanedioic acid?
The InChIKey is JEHQQQPXAKVYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5.C4H6O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-oxopentanedioic acid?
butanedioic acid;2-oxopentanedioic acid has a molecular weight of 264.19 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-oxopentanedioic acid is sourced from PubChem (CID 87572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).