4,8,8-trimethyldecan-2-one

C13H26O — CID 21437582

IUPAC4,8,8-trimethyldecan-2-one
SMILESCCC(C)(C)CCCC(C)CC(C)=O
InChIInChI=1S/C13H26O/c1-6-13(4,5)9-7-8-11(2)10-12(3)14/h11H,6-10H2,1-5H3
InChIKeyCNEIZAQFGGCCFO-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.21
Rot. Bonds7

About 4,8,8-trimethyldecan-2-one

4,8,8-trimethyldecan-2-one (PubChem CID 21437582) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 4,8,8-trimethyldecan-2-one.

Molecular Properties

Compound Name4,8,8-trimethyldecan-2-one
PubChem CID21437582
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name4,8,8-trimethyldecan-2-one
SMILESCCC(C)(C)CCCC(C)CC(C)=O
InChIInChI=1S/C13H26O/c1-6-13(4,5)9-7-8-11(2)10-12(3)14/h11H,6-10H2,1-5H3
InChIKeyCNEIZAQFGGCCFO-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7-dimethylnonan-2-one
CID 87291820
ethane;4-methylheptan-2-one
CID 142986053
4,7-dimethyloctan-2-one
CID 21437689
2-(6,6-dimethyloctan-2-yloxy)-6,6-dimethyloctane
CID 57197870
2,7,7-trimethylnonan-3-ol
CID 162360269
(4R)-8-[tert-butyl(dimethyl)silyl]oxy-4-methyloctan-2-one
CID 11380277
ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
4,4-dimethylhexyl acetate
CID 90020632
3,3,9,9-tetramethylundecane
CID 20661116
3,3,19,19-tetramethylhenicosane
CID 123780647
4-methyl-6-propylsulfonylhexan-2-one
CID 106732166
4-ethyl-5,5,7,7-tetramethylnonan-2-one
CID 123242670

Frequently Asked Questions

What is the IUPAC name of 4,8,8-trimethyldecan-2-one?
The IUPAC name of 4,8,8-trimethyldecan-2-one (CID 21437582) is 4,8,8-trimethyldecan-2-one.
What is the SMILES notation for 4,8,8-trimethyldecan-2-one?
The canonical SMILES for 4,8,8-trimethyldecan-2-one is CCC(C)(C)CCCC(C)CC(C)=O.
What is the InChIKey of 4,8,8-trimethyldecan-2-one?
The InChIKey is CNEIZAQFGGCCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-6-13(4,5)9-7-8-11(2)10-12(3)14/h11H,6-10H2,1-5H3.
What are the key properties of 4,8,8-trimethyldecan-2-one?
4,8,8-trimethyldecan-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,8-trimethyldecan-2-one is sourced from PubChem (CID 21437582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).