2,7,7-trimethyloctan-4-one

C11H22O — CID 62619842

IUPAC2,7,7-trimethyloctan-4-one
SMILESCC(C)CC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O/c1-9(2)8-10(12)6-7-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyOUMSOZJPYXJZAB-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.43
Rot. Bonds4

About 2,7,7-trimethyloctan-4-one

2,7,7-trimethyloctan-4-one (PubChem CID 62619842) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2,7,7-trimethyloctan-4-one.

Molecular Properties

Compound Name2,7,7-trimethyloctan-4-one
PubChem CID62619842
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2,7,7-trimethyloctan-4-one
SMILESCC(C)CC(=O)CCC(C)(C)C
InChIInChI=1S/C11H22O/c1-9(2)8-10(12)6-7-11(3,4)5/h9H,6-8H2,1-5H3
InChIKeyOUMSOZJPYXJZAB-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4-dimethylpentanoic acid;3-methylbutanoic acid
CID 175566732
chloromethane;2,6-dimethylheptan-4-one
CID 174654113
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
7-(aminomethyl)-2,2-dimethylnonan-5-one
CID 116596157
1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850
methane;2,2,7,7-tetramethyloctan-4-one
CID 160856578
9-amino-2,2-dimethyldecan-5-one
CID 116610021
5-methyl-1-(5-methyl-3-oxohexoxy)hexan-3-one
CID 57139233
1-(butan-2-ylamino)-5,5-dimethylhexan-2-one
CID 116556077
sodium 6-methyl-4-oxoheptanoate
CID 140787939
acetic acid;2,6-dimethylheptan-4-one
CID 135383464

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyloctan-4-one?
The IUPAC name of 2,7,7-trimethyloctan-4-one (CID 62619842) is 2,7,7-trimethyloctan-4-one.
What is the SMILES notation for 2,7,7-trimethyloctan-4-one?
The canonical SMILES for 2,7,7-trimethyloctan-4-one is CC(C)CC(=O)CCC(C)(C)C.
What is the InChIKey of 2,7,7-trimethyloctan-4-one?
The InChIKey is OUMSOZJPYXJZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-9(2)8-10(12)6-7-11(3,4)5/h9H,6-8H2,1-5H3.
What are the key properties of 2,7,7-trimethyloctan-4-one?
2,7,7-trimethyloctan-4-one has a molecular weight of 170.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyloctan-4-one is sourced from PubChem (CID 62619842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).