[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium

C10H11O2+ — CID 6390563

IUPAC[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
SMILESCC(=O)/C=C(\[OH2+])c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7,12H,1H3/p+1/b10-7-
InChIKeyMPRZBJONKJDMJV-YFHOEESVSA-O
MW163.20 g/mol
LogP1.34
Rot. Bonds2

About [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium

[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium (PubChem CID 6390563) has the molecular formula C10H11O2+ and a molecular weight of 163.20 g/mol. Its IUPAC name is [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium.

Molecular Properties

Compound Name[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
PubChem CID6390563
Molecular FormulaC10H11O2+
Molecular Weight163.20 g/mol
Exact Mass163.08
IUPAC Name[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium
SMILESCC(=O)/C=C(\[OH2+])c1ccccc1
InChIInChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7,12H,1H3/p+1/b10-7-
InChIKeyMPRZBJONKJDMJV-YFHOEESVSA-O
XLogP1.34
TPSA39.97 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-oxo-2-phenylpent-2-enenitrile
CID 91279412
4-phenylpent-3-en-2-one
CID 594380
ethane;4-phenylpent-3-en-2-one
CID 123324566
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
5-bromo-4-phenylpent-3-en-2-one
CID 54089835
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
(3Z)-5-methyl-4-phenylhexa-3,5-dien-2-one
CID 145260514
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
CID 23332500
(Z)-4-nitro-4-phenylbut-3-en-2-one
CID 6439839

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium?
The IUPAC name of [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium (CID 6390563) is [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium.
What is the SMILES notation for [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium?
The canonical SMILES for [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium is CC(=O)/C=C(\[OH2+])c1ccccc1.
What is the InChIKey of [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium?
The InChIKey is MPRZBJONKJDMJV-YFHOEESVSA-O. The full InChI is InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-7,12H,1H3/p+1/b10-7-.
What are the key properties of [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium?
[(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium has a molecular weight of 163.20 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-oxo-1-phenylbut-1-enyl]oxidanium is sourced from PubChem (CID 6390563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).