methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

C16H20O5 — CID 82552291

IUPACmethyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCOc1cc(C)c(/C(O)=C/C(=O)C(=O)OC)cc1C
InChIInChI=1S/C16H20O5/c1-5-6-21-15-8-10(2)12(7-11(15)3)13(17)9-14(18)16(19)20-4/h7-9,17H,5-6H2,1-4H3/b13-9-
InChIKeyXMBZRGGSHFBFIF-LCYFTJDESA-N
MW292.33 g/mol
LogP2.73
Rot. Bonds6

About methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 82552291) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID82552291
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCOc1cc(C)c(/C(O)=C/C(=O)C(=O)OC)cc1C
InChIInChI=1S/C16H20O5/c1-5-6-21-15-8-10(2)12(7-11(15)3)13(17)9-14(18)16(19)20-4/h7-9,17H,5-6H2,1-4H3/b13-9-
InChIKeyXMBZRGGSHFBFIF-LCYFTJDESA-N
XLogP2.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.73
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'}

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Related Compounds

methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551401
methyl (Z)-4-(5-tert-butyl-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82553768
methyl (E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoate
CID 82552294
methyl (Z)-4-(3-tert-butyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82554191
(E)-4-(2,5-dimethyl-4-propoxyphenyl)-4-oxobut-2-enoic acid
CID 82053552
ethyl 2-(2,5-dimethyl-4-propoxyphenyl)-2-oxoacetate
CID 82552278
2-chloro-1-(2,5-dimethyl-4-propoxyphenyl)ethanone
CID 82053559
1-(2,5-dimethyl-4-propoxyphenyl)-2-ethylsulfanylethanone
CID 82053584
methyl (Z)-4-hydroxy-4-(2-methoxy-5-methylphenyl)-2-oxobut-3-enoate
CID 28665298
1-(2,5-dimethyl-4-propoxyphenyl)-2-propylsulfanylethanone
CID 82053582
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
methyl (Z)-4-(3,4-dimethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7061616

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 82552291) is methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is CCCOc1cc(C)c(/C(O)=C/C(=O)C(=O)OC)cc1C.
What is the InChIKey of methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is XMBZRGGSHFBFIF-LCYFTJDESA-N. The full InChI is InChI=1S/C16H20O5/c1-5-6-21-15-8-10(2)12(7-11(15)3)13(17)9-14(18)16(19)20-4/h7-9,17H,5-6H2,1-4H3/b13-9-.
What are the key properties of methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 292.33 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 82552291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).