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

C8H12O4 — CID 142755484

IUPAC3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
SMILESCC(C)(C)C(=O)C(O)=CC(=O)O
InChIInChI=1S/C8H12O4/c1-8(2,3)7(12)5(9)4-6(10)11/h4,9H,1-3H3,(H,10,11)
InChIKeyKLAKEEZICIQUKR-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds2

About 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid

3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid (PubChem CID 142755484) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
PubChem CID142755484
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
SMILESCC(C)(C)C(=O)C(O)=CC(=O)O
InChIInChI=1S/C8H12O4/c1-8(2,3)7(12)5(9)4-6(10)11/h4,9H,1-3H3,(H,10,11)
InChIKeyKLAKEEZICIQUKR-UHFFFAOYSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-3-tert-butylhexa-2,4-dienedioic acid
CID 25188581
(E)-4-amino-3-hydroxy-4-oxobut-2-enoic acid
CID 174851391
2,2-dimethylpropanoic acid
CID 87781698
3,4,4-trimethyl-5-oxohex-2-enoic acid
CID 26963
(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid
CID 87446125
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
(2Z,4E)-3-tert-butyl-6-methoxy-6-oxohexa-2,4-dienoic acid
CID 154412923
1-hydroxy-3,3-dimethyl-1-sulfonylbutan-2-one
CID 88519629
CID 134902505
CID 134902505
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
azane;3-methylbut-2-enoic acid
CID 21422194

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
The IUPAC name of 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid (CID 142755484) is 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid.
What is the SMILES notation for 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
The canonical SMILES for 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid is CC(C)(C)C(=O)C(O)=CC(=O)O.
What is the InChIKey of 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
The InChIKey is KLAKEEZICIQUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2,3)7(12)5(9)4-6(10)11/h4,9H,1-3H3,(H,10,11).
What are the key properties of 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid has a molecular weight of 172.18 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 142755484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).