(Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid

C8H12O4 — CID 11367254

IUPAC(Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
SMILESCC(C)(C)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C8H12O4/c1-8(2,3)6(10)4-5(9)7(11)12/h4,9H,1-3H3,(H,11,12)/b5-4-
InChIKeyYQBPLDKZDWHJMQ-PLNGDYQASA-N
MW172.18 g/mol
LogP1.13
Rot. Bonds2

About (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid

(Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid (PubChem CID 11367254) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
PubChem CID11367254
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid
SMILESCC(C)(C)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C8H12O4/c1-8(2,3)6(10)4-5(9)7(11)12/h4,9H,1-3H3,(H,11,12)/b5-4-
InChIKeyYQBPLDKZDWHJMQ-PLNGDYQASA-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'}

Analyze (Z)-2-hydroxy-5,5-dimethyl-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

Related Compounds

(Z)-2-hydroxy-5-methyl-4-oxo-hex-2-enoic acid
CID 5271789
2-Hydroxy-3-carboxylato-6-oxo-7-methylocta-2,4-dienoate
CID 54675853
(2E,4Z)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate
CID 54675856
2-Hydroxy-5-methyl-6-oxohepta-2,4-dienoate
CID 54750356
2,4-Octadienoic acid, 2-hydroxy-7-methyl-6-oxo-, (E,Z)-
CID 5280967
2-Hydroxy-7-methyl-6-oxo-2,4-octadienoate
CID 54724343
(E,2E)-2-[carboxy(oxido)methylidene]-6-methyl-5-oxohept-3-enoate
CID 122706196
(3Z)-4-hydroxy-2-oxohexenoate
CID 122706421
2-Hydroxy-6-oxoocta-2,4-dienoate
CID 54675825
(E)-2-hydroxy-6-oxohept-2-enoic acid
CID 44237105
2-Hydroxy-6-oxo-7-methylocta-2,4-dienoic acid
CID 184526
(E)-5,5-Dimethyl-4-oxo-2-hexenoic Acid
CID 22102270

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid (CID 11367254) is (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid is CC(C)(C)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
The InChIKey is YQBPLDKZDWHJMQ-PLNGDYQASA-N. The full InChI is InChI=1S/C8H12O4/c1-8(2,3)6(10)4-5(9)7(11)12/h4,9H,1-3H3,(H,11,12)/b5-4-.
What are the key properties of (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid?
(Z)-2-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 (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 11367254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).