2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate

C12H23NO4 — CID 22235187

IUPAC2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
SMILESCC(C)CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)6-9(14)11(12(16)17)10(15)7-13(3,4)5/h8,10-11,15H,6-7H2,1-5H3
InChIKeyBWROTHDYXFCZHG-UHFFFAOYSA-N
MW245.32 g/mol
LogP-0.97
Rot. Bonds7

About 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate

2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate (PubChem CID 22235187) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Name2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
PubChem CID22235187
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate
SMILESCC(C)CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C
InChIInChI=1S/C12H23NO4/c1-8(2)6-9(14)11(12(16)17)10(15)7-13(3,4)5/h8,10-11,15H,6-7H2,1-5H3
InChIKeyBWROTHDYXFCZHG-UHFFFAOYSA-N
XLogP-0.97
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(2-bromoacetyl)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 19027706
(E)-2,7-bis[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3,6-dioxooct-4-enedioate
CID 140897773
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-3-oxopent-4-enoate
CID 23191450
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
[3,8-dicarboxy-2,9-dihydroxy-4,7-dioxo-5-sulfanyl-10-(trimethylazaniumyl)decyl]-trimethylazanium
CID 140839360
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
[(2R,3R,5S)-3-carboxy-2-hydroxy-5-methyl-4-oxoheptyl]-trimethylazanium
CID 124825802
dipotassium;(2S)-2-aminobutanedioate;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 131716200
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
(3-carboxy-2-hydroxy-4-oxononyl)-trimethylazanium
CID 22601733
[(2R)-2-carboxy-2-(3-methylbutanoyloxy)ethyl]-trimethylazanium
CID 10228196

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate?
The IUPAC name of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate (CID 22235187) is 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate.
What is the SMILES notation for 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate?
The canonical SMILES for 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate is CC(C)CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C.
What is the InChIKey of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate?
The InChIKey is BWROTHDYXFCZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-8(2)6-9(14)11(12(16)17)10(15)7-13(3,4)5/h8,10-11,15H,6-7H2,1-5H3.
What are the key properties of 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate?
2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate has a molecular weight of 245.32 g/mol, XLogP of -0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(trimethylazaniumyl)ethyl]-5-methyl-3-oxohexanoate is sourced from PubChem (CID 22235187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).