3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid

C10H12O11 — CID 87405277

IUPAC3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid
SMILESO=C(O)CC(=O)CC(C(=O)O)C(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C7H8O7.C3H4O4/c8-3(2-5(9)10)1-4(6(11)12)7(13)14;4-2(5)1-3(6)7/h4H,1-2H2,(H,9,10)(H,11,12)(H,13,14);1H2,(H,4,5)(H,6,7)
InChIKeyWWTJSZZMSWBPBR-UHFFFAOYSA-N
MW308.20 g/mol
LogP-1.25
Rot. Bonds8

About 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid

3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid (PubChem CID 87405277) has the molecular formula C10H12O11 and a molecular weight of 308.20 g/mol. Its IUPAC name is 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid.

Molecular Properties

Compound Name3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid
PubChem CID87405277
Molecular FormulaC10H12O11
Molecular Weight308.20 g/mol
Exact Mass308.04
IUPAC Name3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid
SMILESO=C(O)CC(=O)CC(C(=O)O)C(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C7H8O7.C3H4O4/c8-3(2-5(9)10)1-4(6(11)12)7(13)14;4-2(5)1-3(6)7/h4H,1-2H2,(H,9,10)(H,11,12)(H,13,14);1H2,(H,4,5)(H,6,7)
InChIKeyWWTJSZZMSWBPBR-UHFFFAOYSA-N
XLogP-1.25
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87073401
CID 87073401
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CID 23344572
propanedioic acid;tungsten
CID 22081019
propanedioic acid;terbium
CID 87785742
hydrazine;3-oxopentanedioic acid
CID 175290399
2-hydroxypropanoic acid;propanedioic acid
CID 87923632
methanol;propanedioic acid
CID 87156965
calcium;propanedioic acid;dichloride
CID 172710665
propanedioic acid;hydrate;dihydrochloride
CID 173455263
ethene;propanedioic acid
CID 159912302
CID 173076463
CID 173076463
strontium;hydride;propanedioic acid;hydrate
CID 173080551

Frequently Asked Questions

What is the IUPAC name of 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid?
The IUPAC name of 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid (CID 87405277) is 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid.
What is the SMILES notation for 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid?
The canonical SMILES for 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid is O=C(O)CC(=O)CC(C(=O)O)C(=O)O.O=C(O)CC(=O)O.
What is the InChIKey of 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid?
The InChIKey is WWTJSZZMSWBPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O7.C3H4O4/c8-3(2-5(9)10)1-4(6(11)12)7(13)14;4-2(5)1-3(6)7/h4H,1-2H2,(H,9,10)(H,11,12)(H,13,14);1H2,(H,4,5)(H,6,7).
What are the key properties of 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid?
3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid has a molecular weight of 308.20 g/mol, XLogP of -1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutane-1,1,4-tricarboxylic acid;propanedioic acid is sourced from PubChem (CID 87405277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).