benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride

C14H20ClNO2 — CID 174771371

IUPACbenzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
SMILESC=CC(=O)C(O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C14H20NO2.ClH/c1-4-13(16)14(17)11-15(2,3)10-12-8-6-5-7-9-12;/h4-9,14,17H,1,10-11H2,2-3H3;1H/q+1;/p-1
InChIKeyIBXJYEQNCSRRSY-UHFFFAOYSA-M
MW269.77 g/mol
LogP-1.62
Rot. Bonds6

About benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride

benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride (PubChem CID 174771371) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
PubChem CID174771371
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namebenzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
SMILESC=CC(=O)C(O)C[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C14H20NO2.ClH/c1-4-13(16)14(17)11-15(2,3)10-12-8-6-5-7-9-12;/h4-9,14,17H,1,10-11H2,2-3H3;1H/q+1;/p-1
InChIKeyIBXJYEQNCSRRSY-UHFFFAOYSA-M
XLogP-1.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium
CID 174378368
bis(benzyl-(2-hydroxypropyl)-dimethylazanium);(E)-but-2-enedioic acid
CID 87375820
benzyl-dimethyl-(2-oxo-2-prop-2-enoxyethyl)azanium chloride
CID 126476885
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
benzyl-dimethyl-prop-2-enylazanium;chloride;hydrochloride
CID 173433329
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
4-amino-5-phenylpent-1-en-3-one
CID 70598823
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
benzyl-dodecyl-methyl-(4-methyl-5-oxohept-6-en-2-yl)azanium chloride
CID 139647794
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride?
The IUPAC name of benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride (CID 174771371) is benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride.
What is the SMILES notation for benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride?
The canonical SMILES for benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride is C=CC(=O)C(O)C[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride?
The InChIKey is IBXJYEQNCSRRSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO2.ClH/c1-4-13(16)14(17)11-15(2,3)10-12-8-6-5-7-9-12;/h4-9,14,17H,1,10-11H2,2-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride?
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride has a molecular weight of 269.77 g/mol, XLogP of -1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride is sourced from PubChem (CID 174771371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).