methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate

C13H13ClO4 — CID 82550903

IUPACmethyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C13H13ClO4/c1-7-5-10(14)8(2)4-9(7)11(15)6-12(16)13(17)18-3/h4-6,15H,1-3H3/b11-6-
InChIKeyDKAPJCVCJLQILC-WDZFZDKYSA-N
MW268.70 g/mol
LogP2.60
Rot. Bonds3

About methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82550903) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82550903
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Namemethyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C13H13ClO4/c1-7-5-10(14)8(2)4-9(7)11(15)6-12(16)13(17)18-3/h4-6,15H,1-3H3/b11-6-
InChIKeyDKAPJCVCJLQILC-WDZFZDKYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
methyl (Z)-4-hydroxy-2-oxo-4-(2,3,4-trichlorophenyl)but-3-enoate
CID 82550960
methyl (Z)-4-(2-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551820
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833
methyl (Z)-4-(3,5-dichloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550762
methyl 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
methyl (Z)-4-hydroxy-4-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-oxobut-3-enoate
CID 82550606

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82550903) is methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is DKAPJCVCJLQILC-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-7-5-10(14)8(2)4-9(7)11(15)6-12(16)13(17)18-3/h4-6,15H,1-3H3/b11-6-.
What are the key properties of methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82550903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).