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'}

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Related Compounds

5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
2,3-dihydroxypropanoic acid;2-oxopropanoic acid
CID 138543895
2-methylbut-2-enoic acid;2-methylpropane-1,3-diol
CID 174817771
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
4-(3-hydroxybutylidene)-2-methylpent-2-enedioic acid
CID 57152148
2,3-dihydroxypropanoic acid
CID 175601105
4-(bromomethyl)-5-hydroxy-2-methylpent-2-enoic acid
CID 87558406
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
4-(2,3-dihydroxypropoxycarbonyl)-2,7-dimethylocta-2,4,6-trienedioic acid
CID 174823242
4-chloro-2-methyl-4-oxobut-2-enoic acid
CID 91524187
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439

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).