2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

C21H42NO8P — CID 59002362

IUPAC2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO8P/c1-9-11-13-27-18(23)20(3,4)17-21(5,10-2)19(24)28-15-16-30-31(25,26)29-14-12-22(6,7)8/h9-17H2,1-8H3
InChIKeyNZFJLPCIDBASRK-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.91
Rot. Bonds16

About 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59002362) has the molecular formula C21H42NO8P and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID59002362
Molecular FormulaC21H42NO8P
Molecular Weight467.54 g/mol
Exact Mass467.26
IUPAC Name2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H42NO8P/c1-9-11-13-27-18(23)20(3,4)17-21(5,10-2)19(24)28-15-16-30-31(25,26)29-14-12-22(6,7)8/h9-17H2,1-8H3
InChIKeyNZFJLPCIDBASRK-UHFFFAOYSA-N
XLogP2.91
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
CID 159582564
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59318676
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
deuterium monohydride;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trihydroxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trimethoxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;hydrate
CID 162290667
deuterium monohydride;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trihydroxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trimethoxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;methane;hydrate
CID 157232794
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 59002362) is 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCOC(=O)C(C)(C)CC(C)(CC)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NZFJLPCIDBASRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42NO8P/c1-9-11-13-27-18(23)20(3,4)17-21(5,10-2)19(24)28-15-16-30-31(25,26)29-14-12-22(6,7)8/h9-17H2,1-8H3.
What are the key properties of 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 467.54 g/mol, XLogP of 2.91, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59002362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).