trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride

C11H18ClNO3 — CID 174666156

IUPACtrimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride
SMILESC=CC(=O)OC(C[N+](C)(C)C)C(=O)C=C.[Cl-]
InChIInChI=1S/C11H18NO3.ClH/c1-6-9(13)10(8-12(3,4)5)15-11(14)7-2;/h6-7,10H,1-2,8H2,3-5H3;1H/q+1;/p-1
InChIKeyVEKXYSNQKKYTIE-UHFFFAOYSA-M
MW247.72 g/mol
LogP-2.45
Rot. Bonds6

About trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride

trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride (PubChem CID 174666156) has the molecular formula C11H18ClNO3 and a molecular weight of 247.72 g/mol. Its IUPAC name is trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride.

Molecular Properties

Compound Nametrimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride
PubChem CID174666156
Molecular FormulaC11H18ClNO3
Molecular Weight247.72 g/mol
Exact Mass247.10
IUPAC Nametrimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride
SMILESC=CC(=O)OC(C[N+](C)(C)C)C(=O)C=C.[Cl-]
InChIInChI=1S/C11H18NO3.ClH/c1-6-9(13)10(8-12(3,4)5)15-11(14)7-2;/h6-7,10H,1-2,8H2,3-5H3;1H/q+1;/p-1
InChIKeyVEKXYSNQKKYTIE-UHFFFAOYSA-M
XLogP-2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 5-2.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-hydroxy-3-prop-2-enoylperoxypropyl)-trimethylazanium chloride
CID 172827450
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
CID 174452543
CID 172734708
CID 172734708
6-prop-2-enoyloxyheptan-2-yl prop-2-enoate
CID 58537732
trimethyl(1-prop-2-enoyloxypropyl)azanium fluoride
CID 87225118
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009
[(E)-3-methyloct-2-en-4-yl] prop-2-enoate
CID 11241024
5-methylhexan-2-yl prop-2-enoate
CID 151222941
dimethyl-octadecyl-(2-prop-2-enoyloxypropyl)azanium chloride
CID 87453745
1-prop-2-enoyloxyethyl-[2-(trimethylazaniumyl)ethoxy]phosphanide
CID 175035365
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450

Frequently Asked Questions

What is the IUPAC name of trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride?
The IUPAC name of trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride (CID 174666156) is trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride.
What is the SMILES notation for trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride?
The canonical SMILES for trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride is C=CC(=O)OC(C[N+](C)(C)C)C(=O)C=C.[Cl-].
What is the InChIKey of trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride?
The InChIKey is VEKXYSNQKKYTIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO3.ClH/c1-6-9(13)10(8-12(3,4)5)15-11(14)7-2;/h6-7,10H,1-2,8H2,3-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride?
trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride has a molecular weight of 247.72 g/mol, XLogP of -2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(3-oxo-2-prop-2-enoyloxypent-4-enyl)azanium chloride is sourced from PubChem (CID 174666156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).