2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid

C9H10O8 — CID 87214601

IUPAC2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CC(=O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H10O8/c1-2-4(10)6(7(13)14)9(17,8(15)16)3-5(11)12/h2,6,17H,1,3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyKMDBPLUOLGYNMO-UHFFFAOYSA-N
MW246.17 g/mol
LogP-1.27
Rot. Bonds7

About 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid

2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid (PubChem CID 87214601) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid
PubChem CID87214601
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Name2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid
SMILESC=CC(=O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H10O8/c1-2-4(10)6(7(13)14)9(17,8(15)16)3-5(11)12/h2,6,17H,1,3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKeyKMDBPLUOLGYNMO-UHFFFAOYSA-N
XLogP-1.27
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid?
The IUPAC name of 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid (CID 87214601) is 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid is C=CC(=O)C(C(=O)O)C(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid?
The InChIKey is KMDBPLUOLGYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O8/c1-2-4(10)6(7(13)14)9(17,8(15)16)3-5(11)12/h2,6,17H,1,3H2,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid?
2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid has a molecular weight of 246.17 g/mol, XLogP of -1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxohex-5-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87214601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).