2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid

C8H13O12P — CID 172746300

IUPAC2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid
SMILESCC(=O)C(O)(C(=O)O)C(O)(C(C)=O)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C8H10O8.H3O4P/c1-3(9)7(15,5(11)12)8(16,4(2)10)6(13)14;1-5(2,3)4/h15-16H,1-2H3,(H,11,12)(H,13,14);(H3,1,2,3,4)
InChIKeyJTRAQWPXWKCSRG-UHFFFAOYSA-N
MW332.15 g/mol
LogP-3.13
Rot. Bonds5

About 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid

2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid (PubChem CID 172746300) has the molecular formula C8H13O12P and a molecular weight of 332.15 g/mol. Its IUPAC name is 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid.

Molecular Properties

Compound Name2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid
PubChem CID172746300
Molecular FormulaC8H13O12P
Molecular Weight332.15 g/mol
Exact Mass332.01
IUPAC Name2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid
SMILESCC(=O)C(O)(C(=O)O)C(O)(C(C)=O)C(=O)O.O=P(O)(O)O
InChIInChI=1S/C8H10O8.H3O4P/c1-3(9)7(15,5(11)12)8(16,4(2)10)6(13)14;1-5(2,3)4/h15-16H,1-2H3,(H,11,12)(H,13,14);(H3,1,2,3,4)
InChIKeyJTRAQWPXWKCSRG-UHFFFAOYSA-N
XLogP-3.13
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.15
LogP ≤ 5-3.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;cobalt;phosphoric acid
CID 174842184
potassium;acetic acid;hydride;phosphoric acid
CID 173226797
acetic acid;azane;phosphoric acid;zinc
CID 174918986
methanol;phosphoric acid;propan-2-one
CID 134563724
tetrasodium;acetic acid;azane;hydride;phosphoric acid
CID 173436604
phosphoric acid;2,2,2-trifluoroacetic acid
CID 87428965
acetic acid;boric acid;phosphoric acid
CID 87603832
alumane;ethane;phosphoric acid
CID 173118040
hydrogen peroxide;phosphoric acid
CID 18509931
(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-(hydroxymethyl)-6-oxoheptanoic acid
CID 139681284
sodium;hydride;phosphoric acid;propan-2-one
CID 175134033
butane-2,2,3,3-tetrol;phosphoric acid
CID 172831212

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid?
The IUPAC name of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid (CID 172746300) is 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid.
What is the SMILES notation for 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid?
The canonical SMILES for 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid is CC(=O)C(O)(C(=O)O)C(O)(C(C)=O)C(=O)O.O=P(O)(O)O.
What is the InChIKey of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid?
The InChIKey is JTRAQWPXWKCSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O8.H3O4P/c1-3(9)7(15,5(11)12)8(16,4(2)10)6(13)14;1-5(2,3)4/h15-16H,1-2H3,(H,11,12)(H,13,14);(H3,1,2,3,4).
What are the key properties of 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid?
2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid has a molecular weight of 332.15 g/mol, XLogP of -3.13, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyl-2,3-dihydroxybutanedioic acid;phosphoric acid is sourced from PubChem (CID 172746300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).