2,6,6,7-tetramethyloctan-3-one

C12H24O — CID 155625283

IUPAC2,6,6,7-tetramethyloctan-3-one
SMILESCC(C)C(=O)CCC(C)(C)C(C)C
InChIInChI=1S/C12H24O/c1-9(2)11(13)7-8-12(5,6)10(3)4/h9-10H,7-8H2,1-6H3
InChIKeySKJFNCOTKDCYGS-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.67
Rot. Bonds5

About 2,6,6,7-tetramethyloctan-3-one

2,6,6,7-tetramethyloctan-3-one (PubChem CID 155625283) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2,6,6,7-tetramethyloctan-3-one.

Molecular Properties

Compound Name2,6,6,7-tetramethyloctan-3-one
PubChem CID155625283
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2,6,6,7-tetramethyloctan-3-one
SMILESCC(C)C(=O)CCC(C)(C)C(C)C
InChIInChI=1S/C12H24O/c1-9(2)11(13)7-8-12(5,6)10(3)4/h9-10H,7-8H2,1-6H3
InChIKeySKJFNCOTKDCYGS-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-hydroxy-2,6,6-trimethylheptan-3-one
CID 159974911
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402
1-(4-acetylpiperazin-1-yl)-4,4,5-trimethylhexan-1-one
CID 138648009
6-(tert-butylamino)-2-methylhexan-3-one
CID 58002890
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
1-[2-(4,4-dimethylpentoxy)ethoxy]-4-methylpentan-3-one
CID 152997750
1-[bis(4-methyl-3-oxopentyl)amino]-4-methylpentan-3-one
CID 134294536
11-hydroxy-2,10,10-trimethyldodeca-6,8-dien-3-one
CID 163169635
N'-amino-N-imino-2,2,6-trimethyl-5-oxoheptanimidamide;ethane
CID 142311021
3,7,7-trimethyloctan-4-one
CID 63717585
7,7,8-trimethylnon-2-ene
CID 54129558
5,5-dibromo-2-methylhexan-3-one
CID 88577615

Frequently Asked Questions

What is the IUPAC name of 2,6,6,7-tetramethyloctan-3-one?
The IUPAC name of 2,6,6,7-tetramethyloctan-3-one (CID 155625283) is 2,6,6,7-tetramethyloctan-3-one.
What is the SMILES notation for 2,6,6,7-tetramethyloctan-3-one?
The canonical SMILES for 2,6,6,7-tetramethyloctan-3-one is CC(C)C(=O)CCC(C)(C)C(C)C.
What is the InChIKey of 2,6,6,7-tetramethyloctan-3-one?
The InChIKey is SKJFNCOTKDCYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-9(2)11(13)7-8-12(5,6)10(3)4/h9-10H,7-8H2,1-6H3.
What are the key properties of 2,6,6,7-tetramethyloctan-3-one?
2,6,6,7-tetramethyloctan-3-one has a molecular weight of 184.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,7-tetramethyloctan-3-one is sourced from PubChem (CID 155625283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).