4-oxopentane-1,2,5-tricarboxylic acid

C8H10O7 — CID 57309457

IUPAC4-oxopentane-1,2,5-tricarboxylic acid
SMILESO=C(O)CC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c9-5(3-7(12)13)1-4(8(14)15)2-6(10)11/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyDQWPDYGSJSIYJP-UHFFFAOYSA-N
MW218.16 g/mol
LogP-0.40
Rot. Bonds7

About 4-oxopentane-1,2,5-tricarboxylic acid

4-oxopentane-1,2,5-tricarboxylic acid (PubChem CID 57309457) has the molecular formula C8H10O7 and a molecular weight of 218.16 g/mol. Its IUPAC name is 4-oxopentane-1,2,5-tricarboxylic acid.

Molecular Properties

Compound Name4-oxopentane-1,2,5-tricarboxylic acid
PubChem CID57309457
Molecular FormulaC8H10O7
Molecular Weight218.16 g/mol
Exact Mass218.04
IUPAC Name4-oxopentane-1,2,5-tricarboxylic acid
SMILESO=C(O)CC(=O)CC(CC(=O)O)C(=O)O
InChIInChI=1S/C8H10O7/c9-5(3-7(12)13)1-4(8(14)15)2-6(10)11/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyDQWPDYGSJSIYJP-UHFFFAOYSA-N
XLogP-0.40
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 ≤ 5-0.40
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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Frequently Asked Questions

What is the IUPAC name of 4-oxopentane-1,2,5-tricarboxylic acid?
The IUPAC name of 4-oxopentane-1,2,5-tricarboxylic acid (CID 57309457) is 4-oxopentane-1,2,5-tricarboxylic acid.
What is the SMILES notation for 4-oxopentane-1,2,5-tricarboxylic acid?
The canonical SMILES for 4-oxopentane-1,2,5-tricarboxylic acid is O=C(O)CC(=O)CC(CC(=O)O)C(=O)O.
What is the InChIKey of 4-oxopentane-1,2,5-tricarboxylic acid?
The InChIKey is DQWPDYGSJSIYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O7/c9-5(3-7(12)13)1-4(8(14)15)2-6(10)11/h4H,1-3H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 4-oxopentane-1,2,5-tricarboxylic acid?
4-oxopentane-1,2,5-tricarboxylic acid has a molecular weight of 218.16 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentane-1,2,5-tricarboxylic acid is sourced from PubChem (CID 57309457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).