4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one

C25H48O3 — CID 123332462

IUPAC4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one
SMILESCCC(C)(CC(C)(C)OC(C)(C)C(=O)C(C)(C)CC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H48O3/c1-15-25(14,18(26)21(5,6)7)17-23(10,11)28-24(12,13)19(27)22(8,9)16-20(2,3)4/h15-17H2,1-14H3
InChIKeyIXHQKIQNOZIAGJ-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.01
Rot. Bonds9

About 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one

4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one (PubChem CID 123332462) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one.

Molecular Properties

Compound Name4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one
PubChem CID123332462
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one
SMILESCCC(C)(CC(C)(C)OC(C)(C)C(=O)C(C)(C)CC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C25H48O3/c1-15-25(14,18(26)21(5,6)7)17-23(10,11)28-24(12,13)19(27)22(8,9)16-20(2,3)4/h15-17H2,1-14H3
InChIKeyIXHQKIQNOZIAGJ-UHFFFAOYSA-N
XLogP7.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one 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 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one?
The IUPAC name of 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one (CID 123332462) is 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one.
What is the SMILES notation for 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one?
The canonical SMILES for 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one is CCC(C)(CC(C)(C)OC(C)(C)C(=O)C(C)(C)CC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one?
The InChIKey is IXHQKIQNOZIAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-15-25(14,18(26)21(5,6)7)17-23(10,11)28-24(12,13)19(27)22(8,9)16-20(2,3)4/h15-17H2,1-14H3.
What are the key properties of 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one?
4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one has a molecular weight of 396.66 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2,4,6-tetramethyl-6-(2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)oxyheptan-3-one is sourced from PubChem (CID 123332462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).