(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid

C11H10O4 — CID 93043949

IUPAC(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
SMILESCOc1cccc(/C=C\C(=O)C(=O)O)c1
InChIInChI=1S/C11H10O4/c1-15-9-4-2-3-8(7-9)5-6-10(12)11(13)14/h2-7H,1H3,(H,13,14)/b6-5-
InChIKeyTZBQCGQSQBDNCY-WAYWQWQTSA-N
MW206.20 g/mol
LogP1.36
Rot. Bonds4

About (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid

(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid (PubChem CID 93043949) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
PubChem CID93043949
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
SMILESCOc1cccc(/C=C\C(=O)C(=O)O)c1
InChIInChI=1S/C11H10O4/c1-15-9-4-2-3-8(7-9)5-6-10(12)11(13)14/h2-7H,1H3,(H,13,14)/b6-5-
InChIKeyTZBQCGQSQBDNCY-WAYWQWQTSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.36
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

(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(1E,6E)-4-(1,3-dithiol-2-ylidene)-1,7-bis(3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 101164694
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
CID 5388509
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
(1Z,4E,6Z)-1-(3-methoxyphenyl)-7-phenylhepta-1,4,6-trien-3-one
CID 92522947
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid (CID 93043949) is (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid is COc1cccc(/C=C\C(=O)C(=O)O)c1.
What is the InChIKey of (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid?
The InChIKey is TZBQCGQSQBDNCY-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H10O4/c1-15-9-4-2-3-8(7-9)5-6-10(12)11(13)14/h2-7H,1H3,(H,13,14)/b6-5-.
What are the key properties of (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid?
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 93043949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).