2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one

C20H42NO7P — CID 159582564

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C.CCC(C)(C)C(C)=O
InChIInChI=1S/C13H28NO6P.C7H14O/c1-7-13(2,3)12(15)18-10-11-20-21(16,17)19-9-8-14(4,5)6;1-5-7(3,4)6(2)8/h7-11H2,1-6H3;5H2,1-4H3
InChIKeyMJEZKVYWHMUMGE-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.19
Rot. Bonds12

About 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one

2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one (PubChem CID 159582564) has the molecular formula C20H42NO7P and a molecular weight of 439.53 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
PubChem CID159582564
Molecular FormulaC20H42NO7P
Molecular Weight439.53 g/mol
Exact Mass439.27
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
SMILESCCC(C)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C.CCC(C)(C)C(C)=O
InChIInChI=1S/C13H28NO6P.C7H14O/c1-7-13(2,3)12(15)18-10-11-20-21(16,17)19-9-8-14(4,5)6;1-5-7(3,4)6(2)8/h7-11H2,1-6H3;5H2,1-4H3
InChIKeyMJEZKVYWHMUMGE-UHFFFAOYSA-N
XLogP3.19
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 58922621
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 158744516
2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59318676
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
(2-hydroxy-2-methyl-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10301763
2-phosphonooxyethyl 2,2-dimethyl-4-oxopentanoate
CID 89410310
2-diphenylphosphoryloxyethyl 2,2-dimethylbutanoate
CID 164525001

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one (CID 159582564) is 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one is CCC(C)(C)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C.CCC(C)(C)C(C)=O.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one?
The InChIKey is MJEZKVYWHMUMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO6P.C7H14O/c1-7-13(2,3)12(15)18-10-11-20-21(16,17)19-9-8-14(4,5)6;1-5-7(3,4)6(2)8/h7-11H2,1-6H3;5H2,1-4H3.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one?
2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one has a molecular weight of 439.53 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one is sourced from PubChem (CID 159582564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).