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

C13H14O5 — CID 71347952

IUPAC4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
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)
InChIKeyIEJNPKIIZBKIJD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.77
Rot. Bonds5

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

4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid (PubChem CID 71347952) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
PubChem CID71347952
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid
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)
InChIKeyIEJNPKIIZBKIJD-UHFFFAOYSA-N
XLogP1.77
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-enoate
CID 71347951
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
(4-methoxyphenyl)methyl silylformate
CID 123289214
1-[[(E)-but-2-en-2-yl]oxymethyl]-4-methoxybenzene
CID 145479406
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl (E)-2-methyl-3-[(2R)-5-oxooxolan-2-yl]prop-2-enoate
CID 11055378
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
4-amino-3-[(4-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 156769135
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid (CID 71347952) is 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid is COc1ccc(COC(=O)C(C)=CC(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid?
The InChIKey is IEJNPKIIZBKIJD-UHFFFAOYSA-N. 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).
What are the key properties of 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid?
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 71347952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).