3,3,7-trimethyloctan-2-one

C11H22O — CID 88712465

IUPAC3,3,7-trimethyloctan-2-one
SMILESCC(=O)C(C)(C)CCCC(C)C
InChIInChI=1S/C11H22O/c1-9(2)7-6-8-11(4,5)10(3)12/h9H,6-8H2,1-5H3
InChIKeyAFOVVOBPNMGFKU-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.43
Rot. Bonds5

About 3,3,7-trimethyloctan-2-one

3,3,7-trimethyloctan-2-one (PubChem CID 88712465) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 3,3,7-trimethyloctan-2-one.

Molecular Properties

Compound Name3,3,7-trimethyloctan-2-one
PubChem CID88712465
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name3,3,7-trimethyloctan-2-one
SMILESCC(=O)C(C)(C)CCCC(C)C
InChIInChI=1S/C11H22O/c1-9(2)7-6-8-11(4,5)10(3)12/h9H,6-8H2,1-5H3
InChIKeyAFOVVOBPNMGFKU-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
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

3,3,6-trimethylheptan-2-one
CID 55274452
7-hydroperoxy-3,3-dimethyloctan-2-one
CID 10750125
6-[di(propan-2-yl)amino]-3,3-dimethylhexan-2-one
CID 15317293
3,3,5-trimethylhexan-2-one
CID 2776079
1-amino-2,2,7-trimethyloctan-3-one
CID 116600063
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
CID 21248465
2,2-dimethyl-4-[methyl(4-methylpentyl)amino]butanoic acid
CID 115221210
(4R)-4-(3,3-dimethylbut-1-en-2-yl)-4-hydroxy-8-methylnonan-2-one
CID 163886258
2-ethyl-2,6-dimethylheptanal
CID 57421645
3,3-dimethylbutan-2-one;2-methylbutane
CID 91459434
6,6-difluoro-2,10-dimethylundecane
CID 169289858

Frequently Asked Questions

What is the IUPAC name of 3,3,7-trimethyloctan-2-one?
The IUPAC name of 3,3,7-trimethyloctan-2-one (CID 88712465) is 3,3,7-trimethyloctan-2-one.
What is the SMILES notation for 3,3,7-trimethyloctan-2-one?
The canonical SMILES for 3,3,7-trimethyloctan-2-one is CC(=O)C(C)(C)CCCC(C)C.
What is the InChIKey of 3,3,7-trimethyloctan-2-one?
The InChIKey is AFOVVOBPNMGFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-9(2)7-6-8-11(4,5)10(3)12/h9H,6-8H2,1-5H3.
What are the key properties of 3,3,7-trimethyloctan-2-one?
3,3,7-trimethyloctan-2-one has a molecular weight of 170.30 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyloctan-2-one is sourced from PubChem (CID 88712465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).