(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium

C9H18NO3+ — CID 18364704

IUPAC(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
SMILESCC(=O)C(O)(C[N+](C)(C)C)C(C)=O
InChIInChI=1S/C9H18NO3/c1-7(11)9(13,8(2)12)6-10(3,4)5/h13H,6H2,1-5H3/q+1
InChIKeyAHANFHUJWCMUPL-UHFFFAOYSA-N
MW188.25 g/mol
LogP-0.40
Rot. Bonds4

About (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium

(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium (PubChem CID 18364704) has the molecular formula C9H18NO3+ and a molecular weight of 188.25 g/mol. Its IUPAC name is (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
PubChem CID18364704
Molecular FormulaC9H18NO3+
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium
SMILESCC(=O)C(O)(C[N+](C)(C)C)C(C)=O
InChIInChI=1S/C9H18NO3/c1-7(11)9(13,8(2)12)6-10(3,4)5/h13H,6H2,1-5H3/q+1
InChIKeyAHANFHUJWCMUPL-UHFFFAOYSA-N
XLogP-0.40
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 159794166
(2,4-dihydroxy-3-oxo-2-propanoylpentyl)-trimethylazanium iodide
CID 21153206
trimethyl-(2,3,3,3-tetracarboxy-2-hydroxypropyl)azanium
CID 141084760
but-2-enedioic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 158171319
3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate;2,2,2-trifluoroethylazanide
CID 131713488
(2-hydroxy-4-methyl-3-oxo-2-phosphonopent-4-enyl)-trimethylazanium
CID 87788191
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
(3S)-3-hydroxy-4,4-dimethyl-3-[(trimethylazaniumyl)methyl]pentanoate
CID 162451259
3,4-dihydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]butanoate
CID 141284408
3-hydroxybutanoic acid;(3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]pentanoate
CID 175868821
(2R)-2-acetyl-2-hydroxypent-4-enoic acid
CID 172853927
(3R)-4-oxo-3-phosphonooxy-3-[(trimethylazaniumyl)methyl]pentanoate
CID 140884247

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium?
The IUPAC name of (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium (CID 18364704) is (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium.
What is the SMILES notation for (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium?
The canonical SMILES for (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium is CC(=O)C(O)(C[N+](C)(C)C)C(C)=O.
What is the InChIKey of (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium?
The InChIKey is AHANFHUJWCMUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3/c1-7(11)9(13,8(2)12)6-10(3,4)5/h13H,6H2,1-5H3/q+1.
What are the key properties of (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium?
(2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium has a molecular weight of 188.25 g/mol, XLogP of -0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-2-hydroxy-3-oxobutyl)-trimethylazanium is sourced from PubChem (CID 18364704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).