trimethyl(3-oxopent-4-en-2-yl)azanium chloride

C8H16ClNO — CID 19359069

IUPACtrimethyl(3-oxopent-4-en-2-yl)azanium chloride
SMILESC=CC(=O)C(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H16NO.ClH/c1-6-8(10)7(2)9(3,4)5;/h6-7H,1H2,2-5H3;1H/q+1;/p-1
InChIKeyOOQDNKHVGBZEIZ-UHFFFAOYSA-M
MW177.67 g/mol
LogP-2.16
Rot. Bonds3

About trimethyl(3-oxopent-4-en-2-yl)azanium chloride

trimethyl(3-oxopent-4-en-2-yl)azanium chloride (PubChem CID 19359069) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is trimethyl(3-oxopent-4-en-2-yl)azanium chloride.

Molecular Properties

Compound Nametrimethyl(3-oxopent-4-en-2-yl)azanium chloride
PubChem CID19359069
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Nametrimethyl(3-oxopent-4-en-2-yl)azanium chloride
SMILESC=CC(=O)C(C)[N+](C)(C)C.[Cl-]
InChIInChI=1S/C8H16NO.ClH/c1-6-8(10)7(2)9(3,4)5;/h6-7H,1H2,2-5H3;1H/q+1;/p-1
InChIKeyOOQDNKHVGBZEIZ-UHFFFAOYSA-M
XLogP-2.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

bis(trimethyl(3-oxopent-4-en-2-yl)azanium);sulfate
CID 87154318
3-hydroxypropyl-dimethyl-(3-oxopent-4-en-2-yl)azanium chloride
CID 141169667
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
2-methyl-3-oxopent-4-enal
CID 123435726
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium
CID 19836216
[2-hydroxy-1-(prop-2-enoylamino)propyl]-trimethylazanium chloride
CID 19836215
4-methylhex-1-en-3-one
CID 15724302
trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 87502467
CID 172688738
CID 172688738
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
(2,3-dihydroxy-4-oxohex-5-enyl)-trimethylazanium
CID 88740584
trimethyl-[2-(prop-2-enoylamino)pentan-3-yl]azanium
CID 19348922

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-oxopent-4-en-2-yl)azanium chloride?
The IUPAC name of trimethyl(3-oxopent-4-en-2-yl)azanium chloride (CID 19359069) is trimethyl(3-oxopent-4-en-2-yl)azanium chloride.
What is the SMILES notation for trimethyl(3-oxopent-4-en-2-yl)azanium chloride?
The canonical SMILES for trimethyl(3-oxopent-4-en-2-yl)azanium chloride is C=CC(=O)C(C)[N+](C)(C)C.[Cl-].
What is the InChIKey of trimethyl(3-oxopent-4-en-2-yl)azanium chloride?
The InChIKey is OOQDNKHVGBZEIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.ClH/c1-6-8(10)7(2)9(3,4)5;/h6-7H,1H2,2-5H3;1H/q+1;/p-1.
What are the key properties of trimethyl(3-oxopent-4-en-2-yl)azanium chloride?
trimethyl(3-oxopent-4-en-2-yl)azanium chloride has a molecular weight of 177.67 g/mol, XLogP of -2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-oxopent-4-en-2-yl)azanium chloride is sourced from PubChem (CID 19359069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).