potassium 2-oxo-4-phenylbut-3-enoate

C10H7KO3 — CID 67784014

IUPACpotassium 2-oxo-4-phenylbut-3-enoate
SMILESO=C([O-])C(=O)C=Cc1ccccc1.[K+]
InChIInChI=1S/C10H8O3.K/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-7H,(H,12,13);/q;+1/p-1
InChIKeyCIOLYAYEKGRONS-UHFFFAOYSA-M
MW214.26 g/mol
LogP-2.98
Rot. Bonds3

About potassium 2-oxo-4-phenylbut-3-enoate

potassium 2-oxo-4-phenylbut-3-enoate (PubChem CID 67784014) has the molecular formula C10H7KO3 and a molecular weight of 214.26 g/mol. Its IUPAC name is potassium 2-oxo-4-phenylbut-3-enoate.

Molecular Properties

Compound Namepotassium 2-oxo-4-phenylbut-3-enoate
PubChem CID67784014
Molecular FormulaC10H7KO3
Molecular Weight214.26 g/mol
Exact Mass214.00
IUPAC Namepotassium 2-oxo-4-phenylbut-3-enoate
SMILESO=C([O-])C(=O)C=Cc1ccccc1.[K+]
InChIInChI=1S/C10H8O3.K/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-7H,(H,12,13);/q;+1/p-1
InChIKeyCIOLYAYEKGRONS-UHFFFAOYSA-M
XLogP-2.98
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-2.98
H-Bond Donors ≤ 50
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-oxo-4-phenylbut-3-enoate
CID 6994167
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
2-hydroxypropanoate;(E)-3-phenylprop-2-enoate
CID 21183403
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
CID 131855579
CID 131855579

Frequently Asked Questions

What is the IUPAC name of potassium 2-oxo-4-phenylbut-3-enoate?
The IUPAC name of potassium 2-oxo-4-phenylbut-3-enoate (CID 67784014) is potassium 2-oxo-4-phenylbut-3-enoate.
What is the SMILES notation for potassium 2-oxo-4-phenylbut-3-enoate?
The canonical SMILES for potassium 2-oxo-4-phenylbut-3-enoate is O=C([O-])C(=O)C=Cc1ccccc1.[K+].
What is the InChIKey of potassium 2-oxo-4-phenylbut-3-enoate?
The InChIKey is CIOLYAYEKGRONS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O3.K/c11-9(10(12)13)7-6-8-4-2-1-3-5-8;/h1-7H,(H,12,13);/q;+1/p-1.
What are the key properties of potassium 2-oxo-4-phenylbut-3-enoate?
potassium 2-oxo-4-phenylbut-3-enoate has a molecular weight of 214.26 g/mol, XLogP of -2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-oxo-4-phenylbut-3-enoate is sourced from PubChem (CID 67784014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).