methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C13H14O6 — CID 7061616

IUPACmethyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H14O6/c1-17-11-5-4-8(6-12(11)18-2)9(14)7-10(15)13(16)19-3/h4-7,14H,1-3H3/b9-7-
InChIKeyJCWPNBDRGUNRFA-CLFYSBASSA-N
MW266.25 g/mol
LogP1.34
Rot. Bonds5

About methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 7061616) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID7061616
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Namemethyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H14O6/c1-17-11-5-4-8(6-12(11)18-2)9(14)7-10(15)13(16)19-3/h4-7,14H,1-3H3/b9-7-
InChIKeyJCWPNBDRGUNRFA-CLFYSBASSA-N
XLogP1.34
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 26343103
methyl 4-(3-chloro-4-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 74711708
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
methyl (Z)-4-hydroxy-4-(4-hydroxyphenyl)-2-oxobut-3-enoate
CID 6917291
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
methyl 4-hydroxy-4-[3-iodo-4-(3-methylbutoxy)phenyl]-2-oxobut-3-enoate
CID 175158518
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
methyl (Z)-4-hydroxy-2-oxo-4-pyridin-4-ylbut-3-enoate
CID 59314565
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
methyl (Z)-4-(3,5-dichloro-4-hydroxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82550833

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 7061616) is methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is JCWPNBDRGUNRFA-CLFYSBASSA-N. The full InChI is InChI=1S/C13H14O6/c1-17-11-5-4-8(6-12(11)18-2)9(14)7-10(15)13(16)19-3/h4-7,14H,1-3H3/b9-7-.
What are the key properties of methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 266.25 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 7061616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).