(213C)propanedioic acid

C3H4O4 — CID 11332425

IUPAC(213C)propanedioic acid
SMILESO=C(O)[13CH2]C(=O)O
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1
InChIKeyOFOBLEOULBTSOW-OUBTZVSYSA-N
MW105.05 g/mol
LogP-0.45
Rot. Bonds2

About (213C)propanedioic acid

(213C)propanedioic acid (PubChem CID 11332425) has the molecular formula C3H4O4 and a molecular weight of 105.05 g/mol. Its IUPAC name is (213C)propanedioic acid.

Molecular Properties

Compound Name(213C)propanedioic acid
PubChem CID11332425
Molecular FormulaC3H4O4
Molecular Weight105.05 g/mol
Exact Mass105.01
IUPAC Name(213C)propanedioic acid
SMILESO=C(O)[13CH2]C(=O)O
InChIInChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1
InChIKeyOFOBLEOULBTSOW-OUBTZVSYSA-N
XLogP-0.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.05
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methylmalonic Acid
CID 487
Malonic Acid
CID 867
CID 23511544
CID 23511544
2-Fluoropropanedioic acid
CID 18365
(2H2)Malonic (2H2)acid
CID 123087
3-Methoxy-3-oxopropanoic acid
CID 538366
Propanedioic acid, potassium salt (1:1)
CID 23673630
malonic acid, fluoro-, potassium salt
CID 23691016
Methyl-d3-malonic acid
CID 10820511
(1,3-~13~C_2_)Propanedioic acid
CID 16213460
Methanetricarboxylic acid
CID 274406
Copper, (propanedioato(2-)-kappaO1,kappaO3)-
CID 81687

Frequently Asked Questions

What is the IUPAC name of (213C)propanedioic acid?
The IUPAC name of (213C)propanedioic acid (CID 11332425) is (213C)propanedioic acid.
What is the SMILES notation for (213C)propanedioic acid?
The canonical SMILES for (213C)propanedioic acid is O=C(O)[13CH2]C(=O)O.
What is the InChIKey of (213C)propanedioic acid?
The InChIKey is OFOBLEOULBTSOW-OUBTZVSYSA-N. The full InChI is InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/i1+1.
What are the key properties of (213C)propanedioic acid?
(213C)propanedioic acid has a molecular weight of 105.05 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (213C)propanedioic acid is sourced from PubChem (CID 11332425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).