methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate

C13H14O5 — CID 28665298

IUPACmethyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C)ccc1OC
InChIInChI=1S/C13H14O5/c1-8-4-5-12(17-2)9(6-8)10(14)7-11(15)13(16)18-3/h4-7,14H,1-3H3/b10-7-
InChIKeyFZGZEXMEYBPOIM-YFHOEESVSA-N
MW250.25 g/mol
LogP1.64
Rot. Bonds4

About methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate

methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate (PubChem CID 28665298) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
PubChem CID28665298
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Namemethyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cc(C)ccc1OC
InChIInChI=1S/C13H14O5/c1-8-4-5-12(17-2)9(6-8)10(14)7-11(15)13(16)18-3/h4-7,14H,1-3H3/b10-7-
InChIKeyFZGZEXMEYBPOIM-YFHOEESVSA-N
XLogP1.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate 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

methyl 4-(5-chloro-2,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 53395920
4-(2,5-dimethoxyphenyl)-4-hydroxy-N-(4-methylphenyl)-2-oxobut-3-enamide
CID 158950005
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
methyl (Z)-4-(2-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551820
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
methyl (Z)-4-(4-chloro-2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550903
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
methyl (Z)-4-hydroxy-4-naphthalen-1-yl-2-oxobut-3-enoate
CID 17245071
(Z)-2-(2-methoxy-5-methylphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83955074

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate (CID 28665298) is methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cc(C)ccc1OC.
What is the InChIKey of methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate?
The InChIKey is FZGZEXMEYBPOIM-YFHOEESVSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-4-5-12(17-2)9(6-8)10(14)7-11(15)13(16)18-3/h4-7,14H,1-3H3/b10-7-.
What are the key properties of methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate?
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate has a molecular weight of 250.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 28665298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).