(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid

C13H14O4 — CID 58652597

IUPAC(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid
SMILESCc1ccc(CC(=O)/C=C(\O)C(=O)O)c(C)c1
InChIInChI=1S/C13H14O4/c1-8-3-4-10(9(2)5-8)6-11(14)7-12(15)13(16)17/h3-5,7,15H,6H2,1-2H3,(H,16,17)/b12-7-
InChIKeySRRADPNIVHQIRR-GHXNOFRVSA-N
MW234.25 g/mol
LogP1.94
Rot. Bonds4

About (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid

(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid (PubChem CID 58652597) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid
PubChem CID58652597
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid
SMILESCc1ccc(CC(=O)/C=C(\O)C(=O)O)c(C)c1
InChIInChI=1S/C13H14O4/c1-8-3-4-10(9(2)5-8)6-11(14)7-12(15)13(16)17/h3-5,7,15H,6H2,1-2H3,(H,16,17)/b12-7-
InChIKeySRRADPNIVHQIRR-GHXNOFRVSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.94
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

4-(2,4-dimethylphenyl)-2-oxobutanoic acid
CID 57302764
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-(2,4-dimethylphenyl)-2-fluoropropanoic acid
CID 81357864
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
2-(2,4-dimethylphenyl)-N-methyl-N-phenylacetamide
CID 100585469
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
2-(2,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 7596977
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
amino-[(2,4-dimethylphenyl)methyl]carbamic acid
CID 149436785
1-amino-6-(2,4-dimethylphenyl)hexane-2,5-dione
CID 158299376
2-(2,4-dimethylphenyl)acetyl isocyanate
CID 83530587

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid?
The IUPAC name of (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid (CID 58652597) is (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid.
What is the SMILES notation for (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid?
The canonical SMILES for (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid is Cc1ccc(CC(=O)/C=C(\O)C(=O)O)c(C)c1.
What is the InChIKey of (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid?
The InChIKey is SRRADPNIVHQIRR-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-3-4-10(9(2)5-8)6-11(14)7-12(15)13(16)17/h3-5,7,15H,6H2,1-2H3,(H,16,17)/b12-7-.
What are the key properties of (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid?
(Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(2,4-dimethylphenyl)-2-hydroxy-4-oxopent-2-enoic acid is sourced from PubChem (CID 58652597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).