5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid

C7H10O5 — CID 141016936

IUPAC5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
SMILESCC(=CC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(7(11)12)2-5(9)6(10)3-8/h2,6,8,10H,3H2,1H3,(H,11,12)
InChIKeyFWQVXPBPCVUWFW-UHFFFAOYSA-N
MW174.15 g/mol
LogP-1.06
Rot. Bonds4

About 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid

5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid (PubChem CID 141016936) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
PubChem CID141016936
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid
SMILESCC(=CC(=O)C(O)CO)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(7(11)12)2-5(9)6(10)3-8/h2,6,8,10H,3H2,1H3,(H,11,12)
InChIKeyFWQVXPBPCVUWFW-UHFFFAOYSA-N
XLogP-1.06
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid?
The IUPAC name of 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid (CID 141016936) is 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid.
What is the SMILES notation for 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid?
The canonical SMILES for 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid is CC(=CC(=O)C(O)CO)C(=O)O.
What is the InChIKey of 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid?
The InChIKey is FWQVXPBPCVUWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(7(11)12)2-5(9)6(10)3-8/h2,6,8,10H,3H2,1H3,(H,11,12).
What are the key properties of 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid?
5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid has a molecular weight of 174.15 g/mol, XLogP of -1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-methyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 141016936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).