(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium

C10H18NO3+ — CID 87247999

IUPAC(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
SMILESC=C(C)C(=O)C(=O)C(O)C[N+](C)(C)C
InChIInChI=1S/C10H18NO3/c1-7(2)9(13)10(14)8(12)6-11(3,4)5/h8,12H,1,6H2,2-5H3/q+1
InChIKeyLBPNRLAHACCHAZ-UHFFFAOYSA-N
MW200.26 g/mol
LogP-0.23
Rot. Bonds5

About (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium

(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium (PubChem CID 87247999) has the molecular formula C10H18NO3+ and a molecular weight of 200.26 g/mol. Its IUPAC name is (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
PubChem CID87247999
Molecular FormulaC10H18NO3+
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium
SMILESC=C(C)C(=O)C(=O)C(O)C[N+](C)(C)C
InChIInChI=1S/C10H18NO3/c1-7(2)9(13)10(14)8(12)6-11(3,4)5/h8,12H,1,6H2,2-5H3/q+1
InChIKeyLBPNRLAHACCHAZ-UHFFFAOYSA-N
XLogP-0.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638
2-hydroxypropyl(trimethyl)azanium;2-methylprop-2-enoate;hydrochloride
CID 175459038
(2-hydroxy-3-methoxy-3-oxopropyl)-trimethylazanium
CID 21121189
[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl]-trimethylazanium bromide
CID 140876303
5-chloro-2-methylhept-1-ene-3,4-dione
CID 175134675
(4-fluoro-2-hydroxy-3-oxobutyl)-trimethylazanium bromide
CID 21119946
trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium
CID 19367479
[2-hydroxy-3-(methylamino)-3-oxopropyl]-trimethylazanium chloride
CID 87227666
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
[3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]-2-hydroxypropyl]-trimethylazanium;ethene;methane
CID 160738294

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium (CID 87247999) is (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium is C=C(C)C(=O)C(=O)C(O)C[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium?
The InChIKey is LBPNRLAHACCHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO3/c1-7(2)9(13)10(14)8(12)6-11(3,4)5/h8,12H,1,6H2,2-5H3/q+1.
What are the key properties of (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium?
(2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium has a molecular weight of 200.26 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-methyl-3,4-dioxohex-5-enyl)-trimethylazanium is sourced from PubChem (CID 87247999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).