6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one

C18H28O2 — CID 83939309

IUPAC6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
SMILESCCC(=O)CCC(CC)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C18H28O2/c1-7-15(9-10-16(19)8-2)18-12(3)11-17(20-6)13(4)14(18)5/h11,15H,7-10H2,1-6H3
InChIKeyXIDGWYVHQBOGSD-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.87
Rot. Bonds7

About 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one

6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one (PubChem CID 83939309) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one.

Molecular Properties

Compound Name6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
PubChem CID83939309
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
SMILESCCC(=O)CCC(CC)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C18H28O2/c1-7-15(9-10-16(19)8-2)18-12(3)11-17(20-6)13(4)14(18)5/h11,15H,7-10H2,1-6H3
InChIKeyXIDGWYVHQBOGSD-UHFFFAOYSA-N
XLogP4.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
CID 83940459
6-(2-fluoro-4,5-dimethoxyphenyl)octan-3-one
CID 83922709
6-(2,5-dimethoxyphenyl)octan-3-one
CID 83938220
2-(4-methoxy-2,3,6-trimethylphenyl)-3-(methylamino)propan-1-ol
CID 116835551
6-(2-bromo-4,5-dimethylphenyl)octan-3-one
CID 83921876
6-(2,5-dimethyl-4-propoxyphenyl)octan-3-one
CID 83940950
methyl 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetate
CID 116856970
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
CID 116940176
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
CID 112719312

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one?
The IUPAC name of 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one (CID 83939309) is 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one.
What is the SMILES notation for 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one?
The canonical SMILES for 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one is CCC(=O)CCC(CC)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one?
The InChIKey is XIDGWYVHQBOGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-15(9-10-16(19)8-2)18-12(3)11-17(20-6)13(4)14(18)5/h11,15H,7-10H2,1-6H3.
What are the key properties of 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one?
6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one has a molecular weight of 276.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one is sourced from PubChem (CID 83939309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).