[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate

C20H38O5 — CID 166789503

IUPAC[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
SMILESCCOC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(C)(CC)CC
InChIInChI=1S/C20H38O5/c1-9-18(6,10-2)16(21)24-14-19(7,17(22)23-13-5)15-25-20(8,11-3)12-4/h9-15H2,1-8H3
InChIKeyLOBCYWGCWIOKBP-UHFFFAOYSA-N
MW358.52 g/mol
LogP4.52
Rot. Bonds12

About [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate

[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate (PubChem CID 166789503) has the molecular formula C20H38O5 and a molecular weight of 358.52 g/mol. Its IUPAC name is [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
PubChem CID166789503
Molecular FormulaC20H38O5
Molecular Weight358.52 g/mol
Exact Mass358.27
IUPAC Name[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate
SMILESCCOC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(C)(CC)CC
InChIInChI=1S/C20H38O5/c1-9-18(6,10-2)16(21)24-14-19(7,17(22)23-13-5)15-25-20(8,11-3)12-4/h9-15H2,1-8H3
InChIKeyLOBCYWGCWIOKBP-UHFFFAOYSA-N
XLogP4.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
2-ethoxycarbonyl-2-methylbutane-1-sulfinate
CID 174696519
tert-butyl 2-methyl-3-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxy-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxymethyl]propanoyl]oxymethyl]propanoate;methane
CID 160668892
ethyl 2-ethyl-2,4,4,5-tetramethylhexanoate;formaldehyde;propane
CID 144536218
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylpentanoate
CID 122517397
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
ethyl 2-ethoxy-2-methylbutanoate
CID 21285842
[3-[3-[3-[3-ethoxy-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;[3-[2-[2-(ethoxymethyl)-3-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]-2-[2-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methylbutanoate
CID 158892241

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate (CID 166789503) is [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate is CCOC(=O)C(C)(COC(=O)C(C)(CC)CC)COC(C)(CC)CC.
What is the InChIKey of [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate?
The InChIKey is LOBCYWGCWIOKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O5/c1-9-18(6,10-2)16(21)24-14-19(7,17(22)23-13-5)15-25-20(8,11-3)12-4/h9-15H2,1-8H3.
What are the key properties of [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate?
[3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate has a molecular weight of 358.52 g/mol, XLogP of 4.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-methyl-2-(3-methylpentan-3-yloxymethyl)-3-oxopropyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 166789503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).