3-hydroxy-3-methyl-4-oxohex-5-enoic acid

C7H10O4 — CID 174505958

IUPAC3-hydroxy-3-methyl-4-oxohex-5-enoic acid
SMILESC=CC(=O)C(C)(O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(8)7(2,11)4-6(9)10/h3,11H,1,4H2,2H3,(H,9,10)
InChIKeyWWXAONMKWBLHQN-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.03
Rot. Bonds4

About 3-hydroxy-3-methyl-4-oxohex-5-enoic acid

3-hydroxy-3-methyl-4-oxohex-5-enoic acid (PubChem CID 174505958) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-oxohex-5-enoic acid
PubChem CID174505958
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name3-hydroxy-3-methyl-4-oxohex-5-enoic acid
SMILESC=CC(=O)C(C)(O)CC(=O)O
InChIInChI=1S/C7H10O4/c1-3-5(8)7(2,11)4-6(9)10/h3,11H,1,4H2,2H3,(H,9,10)
InChIKeyWWXAONMKWBLHQN-UHFFFAOYSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dihydroxy-4-methylhept-1-en-3-one
CID 174571199
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
2-prop-2-enoyl-2-sulfanylbutanedioic acid
CID 162080769
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
hydroxy-(2-hydroxy-2-methyl-3-oxopent-4-enoxy)-oxophosphanium
CID 174761402
2-hydroxy-2-methylbutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87931123
4,4-difluoropent-1-en-3-one
CID 89392918
2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
CID 91574857
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
benzene;3-hydroxy-3-methylbutanoic acid
CID 67584950
3-hydroxy-3-iodobutanoic acid
CID 174497141
3-hydroxy-3,5-dimethylhex-4-enoic acid
CID 65440645

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-oxohex-5-enoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-oxohex-5-enoic acid (CID 174505958) is 3-hydroxy-3-methyl-4-oxohex-5-enoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-oxohex-5-enoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-oxohex-5-enoic acid is C=CC(=O)C(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-oxohex-5-enoic acid?
The InChIKey is WWXAONMKWBLHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-5(8)7(2,11)4-6(9)10/h3,11H,1,4H2,2H3,(H,9,10).
What are the key properties of 3-hydroxy-3-methyl-4-oxohex-5-enoic acid?
3-hydroxy-3-methyl-4-oxohex-5-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-oxohex-5-enoic acid is sourced from PubChem (CID 174505958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).