diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride

C18H30ClNO3 — CID 27276

IUPACdiethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
SMILESCC[NH+](CC)CCCOC(=O)C(O)(c1ccccc1)C(C)C.[Cl-]
InChIInChI=1S/C18H29NO3.ClH/c1-5-19(6-2)13-10-14-22-17(20)18(21,15(3)4)16-11-8-7-9-12-16;/h7-9,11-12,15,21H,5-6,10,13-14H2,1-4H3;1H
InChIKeyJROFPAJLIMXUII-UHFFFAOYSA-N
MW343.90 g/mol
LogP-1.61
Rot. Bonds9

About diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride

diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride (PubChem CID 27276) has the molecular formula C18H30ClNO3 and a molecular weight of 343.90 g/mol. Its IUPAC name is diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
PubChem CID27276
Molecular FormulaC18H30ClNO3
Molecular Weight343.90 g/mol
Exact Mass343.19
IUPAC Namediethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
SMILESCC[NH+](CC)CCCOC(=O)C(O)(c1ccccc1)C(C)C.[Cl-]
InChIInChI=1S/C18H29NO3.ClH/c1-5-19(6-2)13-10-14-22-17(20)18(21,15(3)4)16-11-8-7-9-12-16;/h7-9,11-12,15,21H,5-6,10,13-14H2,1-4H3;1H
InChIKeyJROFPAJLIMXUII-UHFFFAOYSA-N
XLogP-1.61
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
2-(2-chloro-2,2-diphenylacetyl)oxyethyl-diethylazanium
CID 86308486
dibutyl 2-phenyl-2-propan-2-ylpropanedioate
CID 118088461
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
diethyl-(4-hydroxy-3-oxo-4,4-diphenylbutyl)azanium
CID 2295241
butan-2-yl-[2-(2-ethoxy-2,2-diphenylacetyl)oxyethyl]-ethylazanium chloride
CID 18002
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
2-(2,2-diphenylpropanoyloxy)ethyl-dimethylazanium chloride
CID 44658693
ethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-phenylbutanoate
CID 134955968

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride?
The IUPAC name of diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride (CID 27276) is diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride.
What is the SMILES notation for diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride?
The canonical SMILES for diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride is CC[NH+](CC)CCCOC(=O)C(O)(c1ccccc1)C(C)C.[Cl-].
What is the InChIKey of diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride?
The InChIKey is JROFPAJLIMXUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3.ClH/c1-5-19(6-2)13-10-14-22-17(20)18(21,15(3)4)16-11-8-7-9-12-16;/h7-9,11-12,15,21H,5-6,10,13-14H2,1-4H3;1H.
What are the key properties of diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride?
diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride has a molecular weight of 343.90 g/mol, XLogP of -1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride is sourced from PubChem (CID 27276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).