2-oxobutanedioic acid;phosphoric acid

C4H10O13P2 — CID 174555285

IUPAC2-oxobutanedioic acid;phosphoric acid
SMILESO=C(O)CC(=O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H4O5.2H3O4P/c5-2(4(8)9)1-3(6)7;2*1-5(2,3)4/h1H2,(H,6,7)(H,8,9);2*(H3,1,2,3,4)
InChIKeyGIWUUSNCQOLGCO-UHFFFAOYSA-N
MW328.06 g/mol
LogP-2.74
Rot. Bonds3

About 2-oxobutanedioic acid;phosphoric acid

2-oxobutanedioic acid;phosphoric acid (PubChem CID 174555285) has the molecular formula C4H10O13P2 and a molecular weight of 328.06 g/mol. Its IUPAC name is 2-oxobutanedioic acid;phosphoric acid.

Molecular Properties

Compound Name2-oxobutanedioic acid;phosphoric acid
PubChem CID174555285
Molecular FormulaC4H10O13P2
Molecular Weight328.06 g/mol
Exact Mass327.96
IUPAC Name2-oxobutanedioic acid;phosphoric acid
SMILESO=C(O)CC(=O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H4O5.2H3O4P/c5-2(4(8)9)1-3(6)7;2*1-5(2,3)4/h1H2,(H,6,7)(H,8,9);2*(H3,1,2,3,4)
InChIKeyGIWUUSNCQOLGCO-UHFFFAOYSA-N
XLogP-2.74
TPSA247.19 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.06
LogP ≤ 5-2.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 158744301
CID 158744301
azane;2-oxobutanedioic acid
CID 173216121
acetaldehyde;2-oxobutanedioic acid
CID 87445207
(2S)-2-aminopropanoic acid;2-oxobutanedioic acid
CID 20745573
2-hydroxyacetic acid;phosphoric acid
CID 23322415
sodium;2-hydroxy-2-oxoacetate;phosphoric acid
CID 159452924
disodium;butanedioic acid;hydrogen phosphate;phosphoric acid
CID 160584781
hydrogen peroxide;phosphoric acid
CID 18509931
CID 131878072
CID 131878072
bis(barium(2+));hydride;oxalic acid;phosphoric acid
CID 173360168
2,4-dioxoheptanedioic acid
CID 54260347
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CID 175394349

Frequently Asked Questions

What is the IUPAC name of 2-oxobutanedioic acid;phosphoric acid?
The IUPAC name of 2-oxobutanedioic acid;phosphoric acid (CID 174555285) is 2-oxobutanedioic acid;phosphoric acid.
What is the SMILES notation for 2-oxobutanedioic acid;phosphoric acid?
The canonical SMILES for 2-oxobutanedioic acid;phosphoric acid is O=C(O)CC(=O)C(=O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-oxobutanedioic acid;phosphoric acid?
The InChIKey is GIWUUSNCQOLGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O5.2H3O4P/c5-2(4(8)9)1-3(6)7;2*1-5(2,3)4/h1H2,(H,6,7)(H,8,9);2*(H3,1,2,3,4).
What are the key properties of 2-oxobutanedioic acid;phosphoric acid?
2-oxobutanedioic acid;phosphoric acid has a molecular weight of 328.06 g/mol, XLogP of -2.74, 3 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutanedioic acid;phosphoric acid is sourced from PubChem (CID 174555285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).