4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid

C8H12O4 — CID 175503380

IUPAC4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
SMILESCC(=O)C(C)(O)C=C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(7(10)11)4-8(3,12)6(2)9/h4,12H,1-3H3,(H,10,11)
InChIKeyHPIMGLMRGMVVOG-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.36
Rot. Bonds3

About 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid

4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid (PubChem CID 175503380) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid.

Molecular Properties

Compound Name4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
PubChem CID175503380
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid
SMILESCC(=O)C(C)(O)C=C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(7(10)11)4-8(3,12)6(2)9/h4,12H,1-3H3,(H,10,11)
InChIKeyHPIMGLMRGMVVOG-UHFFFAOYSA-N
XLogP0.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.36
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

4,4-diamino-2-methylpent-2-enoic acid
CID 173162988
4,5-dihydroxy-2,4-dimethylpent-2-enoic acid
CID 54092775
4-(2-carboxyprop-1-enyl)-4-(2,3-dihydroxy-3-methylbutan-2-yl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 57320449
4-(1,3-dihydroxy-2-methylpropan-2-yl)-4-(hydroxymethyl)-2,6-dimethylhepta-2,5-dienedioic acid
CID 54389591
4-(2-carboxyprop-1-enyl)-2,6-dimethyl-4-(2-methylbutan-2-yl)hepta-2,5-dienedioic acid
CID 54320826
(E)-4,4,5,6,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 87441733
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
2-methylbut-2-enoic acid;propane-1,2,2-triol
CID 174678464
6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid
CID 91374425
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid?
The IUPAC name of 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid (CID 175503380) is 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid.
What is the SMILES notation for 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid?
The canonical SMILES for 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid is CC(=O)C(C)(O)C=C(C)C(=O)O.
What is the InChIKey of 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid?
The InChIKey is HPIMGLMRGMVVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(7(10)11)4-8(3,12)6(2)9/h4,12H,1-3H3,(H,10,11).
What are the key properties of 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid?
4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,4-dimethyl-5-oxohex-2-enoic acid is sourced from PubChem (CID 175503380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).