(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid

C12H12O4 — CID 57435525

IUPAC(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C(\C)C(=O)C(=O)O)cc1
InChIInChI=1S/C12H12O4/c1-8(11(13)12(14)15)7-9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)/b8-7+
InChIKeyRVQHNBPSHKLTIT-BQYQJAHWSA-N
MW220.22 g/mol
LogP1.75
Rot. Bonds4

About (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid

(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid (PubChem CID 57435525) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
PubChem CID57435525
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C(\C)C(=O)C(=O)O)cc1
InChIInChI=1S/C12H12O4/c1-8(11(13)12(14)15)7-9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)/b8-7+
InChIKeyRVQHNBPSHKLTIT-BQYQJAHWSA-N
XLogP1.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
(E)-4-(4-fluorophenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435524
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 6157099
4-(4-methoxyphenyl)-3-methylbut-3-enoic acid
CID 4586282
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
1-(2,2-dibromoethenyl)-4-methoxybenzene
CID 10859278
2-carbonoperoxoyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 173209680
(Z)-4-(6-methoxynaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 103090788
S-propyl (E)-3-(4-methoxyphenyl)-2-methylprop-2-enethioate
CID 15111693
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid?
The IUPAC name of (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid (CID 57435525) is (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid.
What is the SMILES notation for (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid?
The canonical SMILES for (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid is COc1ccc(/C=C(\C)C(=O)C(=O)O)cc1.
What is the InChIKey of (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid?
The InChIKey is RVQHNBPSHKLTIT-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12O4/c1-8(11(13)12(14)15)7-9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)/b8-7+.
What are the key properties of (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid?
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid is sourced from PubChem (CID 57435525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).