2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium

C26H53NO5 — CID 173458188

IUPAC2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.O=C(O)CC(O)C(=O)[O-]
InChIInChI=1S/C22H48N.C4H6O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;5-2(4(8)9)1-3(6)7/h5-22H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/q+1;/p-1
InChIKeyHKYJSAPPCFLJLB-UHFFFAOYSA-M
MW459.71 g/mol
LogP4.92
Rot. Bonds21

About 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium

2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium (PubChem CID 173458188) has the molecular formula C26H53NO5 and a molecular weight of 459.71 g/mol. Its IUPAC name is 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium.

Molecular Properties

Compound Name2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
PubChem CID173458188
Molecular FormulaC26H53NO5
Molecular Weight459.71 g/mol
Exact Mass459.39
IUPAC Name2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CC.O=C(O)CC(O)C(=O)[O-]
InChIInChI=1S/C22H48N.C4H6O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;5-2(4(8)9)1-3(6)7/h5-22H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/q+1;/p-1
InChIKeyHKYJSAPPCFLJLB-UHFFFAOYSA-M
XLogP4.92
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177
2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 142691420
bis(butyl(triethyl)azanium);carbonate
CID 87364297
triethyl(tetradecyl)azanium
CID 28911
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
5-[diethyl(hexadecyl)azaniumyl]pentanoate
CID 88739288
bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
3-[diethyl(hexadecyl)azaniumyl]propanoate
CID 18764665
zinc;azane;bis(2,4-dihydroxy-4-oxobutanoate)
CID 173017583
docosyl(triethyl)azanium chloride
CID 42638705
triethyl(hexadecyl)azanium iodide
CID 18466277
triethyl(tetradecyl)azanium chloride
CID 15664048

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium?
The IUPAC name of 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium (CID 173458188) is 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium.
What is the SMILES notation for 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium?
The canonical SMILES for 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium is CCCCCCCCCCCCCCCC[N+](CC)(CC)CC.O=C(O)CC(O)C(=O)[O-].
What is the InChIKey of 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium?
The InChIKey is HKYJSAPPCFLJLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H48N.C4H6O5/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(6-2,7-3)8-4;5-2(4(8)9)1-3(6)7/h5-22H2,1-4H3;2,5H,1H2,(H,6,7)(H,8,9)/q+1;/p-1.
What are the key properties of 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium?
2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium has a molecular weight of 459.71 g/mol, XLogP of 4.92, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium is sourced from PubChem (CID 173458188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).