3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid

C21H39NO6 — CID 155483639

IUPAC3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
SMILESCCN(CC)CCOC(=O)C(C)(CC)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C21H39NO6/c1-10-20(8,18(26)27-14-13-22(11-2)12-3)16(17(24)25)21(9,19(5,6)7)28-15(4)23/h16H,10-14H2,1-9H3,(H,24,25)
InChIKeyJOFUKDZNMAICGC-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.36
Rot. Bonds11

About 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid

3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid (PubChem CID 155483639) has the molecular formula C21H39NO6 and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
PubChem CID155483639
Molecular FormulaC21H39NO6
Molecular Weight401.54 g/mol
Exact Mass401.28
IUPAC Name3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
SMILESCCN(CC)CCOC(=O)C(C)(CC)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C21H39NO6/c1-10-20(8,18(26)27-14-13-22(11-2)12-3)16(17(24)25)21(9,19(5,6)7)28-15(4)23/h16H,10-14H2,1-9H3,(H,24,25)
InChIKeyJOFUKDZNMAICGC-UHFFFAOYSA-N
XLogP3.36
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The IUPAC name of 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid (CID 155483639) is 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid.
What is the SMILES notation for 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The canonical SMILES for 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid is CCN(CC)CCOC(=O)C(C)(CC)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C.
What is the InChIKey of 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The InChIKey is JOFUKDZNMAICGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6/c1-10-20(8,18(26)27-14-13-22(11-2)12-3)16(17(24)25)21(9,19(5,6)7)28-15(4)23/h16H,10-14H2,1-9H3,(H,24,25).
What are the key properties of 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid has a molecular weight of 401.54 g/mol, XLogP of 3.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[1-[2-(diethylamino)ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid is sourced from PubChem (CID 155483639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).