4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate

C13H13O5- — CID 71347951

IUPAC4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate
SMILESCOc1ccc(COC(=O)C(C)=CC(=O)[O-])cc1
InChIInChI=1S/C13H14O5/c1-9(7-12(14)15)13(16)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15)/p-1
InChIKeyIEJNPKIIZBKIJD-UHFFFAOYSA-M
MW249.24 g/mol
LogP0.43
Rot. Bonds5

About 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate

4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate (PubChem CID 71347951) has the molecular formula C13H13O5- and a molecular weight of 249.24 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate
PubChem CID71347951
Molecular FormulaC13H13O5-
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate
SMILESCOc1ccc(COC(=O)C(C)=CC(=O)[O-])cc1
InChIInChI=1S/C13H14O5/c1-9(7-12(14)15)13(16)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15)/p-1
InChIKeyIEJNPKIIZBKIJD-UHFFFAOYSA-M
XLogP0.43
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
CID 71347952
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(4-methoxyphenyl)methyl silylformate
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(4-methoxyphenyl)methoxymethanethioic S-acid
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(4-methoxyphenyl)methyl (E)-2-methyl-3-[(2R)-5-oxooxolan-2-yl]prop-2-enoate
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(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
(4-methoxyphenyl)methanol;2-O-[(4-methoxyphenyl)methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
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CID 166766307

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate?
The IUPAC name of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate (CID 71347951) is 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate.
What is the SMILES notation for 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate?
The canonical SMILES for 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate is COc1ccc(COC(=O)C(C)=CC(=O)[O-])cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate?
The InChIKey is IEJNPKIIZBKIJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O5/c1-9(7-12(14)15)13(16)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15)/p-1.
What are the key properties of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate?
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate has a molecular weight of 249.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 71347951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).