2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate

C4H3O7- — CID 101418839

IUPAC2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate
SMILESO=C(O)C([O-])(C(=O)O)C(=O)O
InChIInChI=1S/C4H3O7/c5-1(6)4(11,2(7)8)3(9)10/h(H,5,6)(H,7,8)(H,9,10)/q-1
InChIKeyBCNVLZVVVXRPNA-UHFFFAOYSA-N
MW163.06 g/mol
LogP-2.66
Rot. Bonds3

About 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate

2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate (PubChem CID 101418839) has the molecular formula C4H3O7- and a molecular weight of 163.06 g/mol. Its IUPAC name is 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate.

Molecular Properties

Compound Name2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate
PubChem CID101418839
Molecular FormulaC4H3O7-
Molecular Weight163.06 g/mol
Exact Mass162.99
IUPAC Name2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate
SMILESO=C(O)C([O-])(C(=O)O)C(=O)O
InChIInChI=1S/C4H3O7/c5-1(6)4(11,2(7)8)3(9)10/h(H,5,6)(H,7,8)(H,9,10)/q-1
InChIKeyBCNVLZVVVXRPNA-UHFFFAOYSA-N
XLogP-2.66
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.06
LogP ≤ 5-2.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoic acid
CID 87781698
tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
2,2-dihydroxy-2-phosphanylacetic acid
CID 174853171
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2-hydroxy-2-(113C)methyl(1,2,3-13C3)propanoic acid
CID 71309334
2,2-difluoropropanedioic acid
CID 10130002
CID 85392225
CID 85392225

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate?
The IUPAC name of 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate (CID 101418839) is 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate.
What is the SMILES notation for 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate?
The canonical SMILES for 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate is O=C(O)C([O-])(C(=O)O)C(=O)O.
What is the InChIKey of 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate?
The InChIKey is BCNVLZVVVXRPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3O7/c5-1(6)4(11,2(7)8)3(9)10/h(H,5,6)(H,7,8)(H,9,10)/q-1.
What are the key properties of 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate?
2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate has a molecular weight of 163.06 g/mol, XLogP of -2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1,3-dihydroxy-1,3-dioxopropan-2-olate is sourced from PubChem (CID 101418839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).