5-oxopentane-1,1,3-tricarboxylic acid

C8H10O7 — CID 158569860

IUPAC5-oxopentane-1,1,3-tricarboxylic acid
SMILESO=CCC(CC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c9-2-1-4(6(10)11)3-5(7(12)13)8(14)15/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyOSFNDDHGRJRQEY-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.55
Rot. Bonds7

About 5-oxopentane-1,1,3-tricarboxylic acid

5-oxopentane-1,1,3-tricarboxylic acid (PubChem CID 158569860) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 5-oxopentane-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Name5-oxopentane-1,1,3-tricarboxylic acid
PubChem CID158569860
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name5-oxopentane-1,1,3-tricarboxylic acid
SMILESO=CCC(CC(C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c9-2-1-4(6(10)11)3-5(7(12)13)8(14)15/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyOSFNDDHGRJRQEY-UHFFFAOYSA-N
XLogP-0.55
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxopentane-1,1,3-tricarboxylic acid?
The IUPAC name of 5-oxopentane-1,1,3-tricarboxylic acid (CID 158569860) is 5-oxopentane-1,1,3-tricarboxylic acid.
What is the SMILES notation for 5-oxopentane-1,1,3-tricarboxylic acid?
The canonical SMILES for 5-oxopentane-1,1,3-tricarboxylic acid is O=CCC(CC(C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 5-oxopentane-1,1,3-tricarboxylic acid?
The InChIKey is OSFNDDHGRJRQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c9-2-1-4(6(10)11)3-5(7(12)13)8(14)15/h2,4-5H,1,3H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 5-oxopentane-1,1,3-tricarboxylic acid?
5-oxopentane-1,1,3-tricarboxylic acid has a molecular weight of 218.16 g/mol, XLogP of -0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopentane-1,1,3-tricarboxylic acid is sourced from PubChem (CID 158569860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).