(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride

C10H20ClNO2 — CID 173117652

IUPAC(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
SMILESCC=CC(=O)CC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-5-6-9(12)7-10(13)8-11(2,3)4;/h5-6,10,13H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyQYZLFBYECVECDX-UHFFFAOYSA-M
MW221.73 g/mol
LogP-2.41
Rot. Bonds5

About (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride

(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride (PubChem CID 173117652) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride.

Molecular Properties

Compound Name(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
PubChem CID173117652
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
SMILESCC=CC(=O)CC(O)C[N+](C)(C)C.[Cl-]
InChIInChI=1S/C10H20NO2.ClH/c1-5-6-9(12)7-10(13)8-11(2,3)4;/h5-6,10,13H,7-8H2,1-4H3;1H/q+1;/p-1
InChIKeyQYZLFBYECVECDX-UHFFFAOYSA-M
XLogP-2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-2.41
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

[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
6-methylhept-2-en-4-one
CID 54395514
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
(4-amino-2-hydroxy-4-oxobutyl)-trimethylazanium hydroxide
CID 15630699
(4-ethoxy-2-hydroxy-4-oxobutyl)-trimethylazanium chloride
CID 13455329
6-hydroxy-8-phenyloct-2-en-4-one
CID 71376619
(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
CID 87774567
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
3-hydroxy-5-oxodeca-6,8-dienoic acid
CID 152518855
[(2R)-4-ethoxy-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 26730
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027380
[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-dimethylazaniumyl]propyl]-trimethylazanium
CID 102027381

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride?
The IUPAC name of (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride (CID 173117652) is (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride.
What is the SMILES notation for (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride?
The canonical SMILES for (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride is CC=CC(=O)CC(O)C[N+](C)(C)C.[Cl-].
What is the InChIKey of (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride?
The InChIKey is QYZLFBYECVECDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2.ClH/c1-5-6-9(12)7-10(13)8-11(2,3)4;/h5-6,10,13H,7-8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride?
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride has a molecular weight of 221.73 g/mol, XLogP of -2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride is sourced from PubChem (CID 173117652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).