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

C11H10KO4+ — CID 54609624

IUPACpotassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)C(=O)O)cc1.[K+]
InChIInChI=1S/C11H10O4.K/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14;/h2-7H,1H3,(H,13,14);/q;+1/b7-4+;
InChIKeyLZJDSZFDJYZVOA-KQGICBIGSA-N
MW245.30 g/mol
LogP-1.63
Rot. Bonds4

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

potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid (PubChem CID 54609624) has the molecular formula C11H10KO4+ and a molecular weight of 245.30 g/mol. Its IUPAC name is potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Namepotassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
PubChem CID54609624
Molecular FormulaC11H10KO4+
Molecular Weight245.30 g/mol
Exact Mass245.02
IUPAC Namepotassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
SMILESCOc1ccc(/C=C/C(=O)C(=O)O)cc1.[K+]
InChIInChI=1S/C11H10O4.K/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14;/h2-7H,1H3,(H,13,14);/q;+1/b7-4+;
InChIKeyLZJDSZFDJYZVOA-KQGICBIGSA-N
XLogP-1.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-1.63
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

azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(1E,6E)-1,7-bis(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylidene]hepta-1,6-diene-3,5-dione
CID 11091687
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062

Frequently Asked Questions

What is the IUPAC name of potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid (CID 54609624) is potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid is COc1ccc(/C=C/C(=O)C(=O)O)cc1.[K+].
What is the InChIKey of potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid?
The InChIKey is LZJDSZFDJYZVOA-KQGICBIGSA-N. The full InChI is InChI=1S/C11H10O4.K/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14;/h2-7H,1H3,(H,13,14);/q;+1/b7-4+;.
What are the key properties of potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid?
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid has a molecular weight of 245.30 g/mol, XLogP of -1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 54609624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).