2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one

C17H32O3 — CID 123282917

IUPAC2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one
SMILESCC(=O)C(C)(C)OC(C)(C)CC(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C17H32O3/c1-12(18)17(9,10)20-16(7,8)11-15(5,6)13(19)14(2,3)4/h11H2,1-10H3
InChIKeyWPBVDLXFBHVAEZ-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.18
Rot. Bonds6

About 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one

2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one (PubChem CID 123282917) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one.

Molecular Properties

Compound Name2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one
PubChem CID123282917
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one
SMILESCC(=O)C(C)(C)OC(C)(C)CC(C)(C)C(=O)C(C)(C)C
InChIInChI=1S/C17H32O3/c1-12(18)17(9,10)20-16(7,8)11-15(5,6)13(19)14(2,3)4/h11H2,1-10H3
InChIKeyWPBVDLXFBHVAEZ-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one?
The IUPAC name of 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one (CID 123282917) is 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one.
What is the SMILES notation for 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one?
The canonical SMILES for 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one is CC(=O)C(C)(C)OC(C)(C)CC(C)(C)C(=O)C(C)(C)C.
What is the InChIKey of 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one?
The InChIKey is WPBVDLXFBHVAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-12(18)17(9,10)20-16(7,8)11-15(5,6)13(19)14(2,3)4/h11H2,1-10H3.
What are the key properties of 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one?
2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one has a molecular weight of 284.44 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6-pentamethyl-6-(2-methyl-3-oxobutan-2-yl)oxyheptan-3-one is sourced from PubChem (CID 123282917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).