6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one

C17H25ClO2 — CID 83940459

IUPAC6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
SMILESCCC(=O)CCC(CC)c1c(C)c(Cl)cc(C)c1OC
InChIInChI=1S/C17H25ClO2/c1-6-13(8-9-14(19)7-2)16-12(4)15(18)10-11(3)17(16)20-5/h10,13H,6-9H2,1-5H3
InChIKeyDOOJBXDJILQUGJ-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.22
Rot. Bonds7

About 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one

6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one (PubChem CID 83940459) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one.

Molecular Properties

Compound Name6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
PubChem CID83940459
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one
SMILESCCC(=O)CCC(CC)c1c(C)c(Cl)cc(C)c1OC
InChIInChI=1S/C17H25ClO2/c1-6-13(8-9-14(19)7-2)16-12(4)15(18)10-11(3)17(16)20-5/h10,13H,6-9H2,1-5H3
InChIKeyDOOJBXDJILQUGJ-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
CID 83939309
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)heptan-1-amine
CID 83940441
6-(4-methoxy-2,5-dimethylphenyl)octan-3-one
CID 83927787
6-(3,5-dichloro-2-ethoxyphenyl)octan-3-one
CID 83941200
6-(5-chloro-4-methyl-2-propoxyphenyl)octan-3-one
CID 83937736
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
6-(2-bromo-4,5-dimethylphenyl)octan-3-one
CID 83921876
6-(2-fluoro-4,5-dimethoxyphenyl)octan-3-one
CID 83922709
4-(5-chloro-2-methoxy-3,6-dimethylphenyl)pentanenitrile
CID 83940496
5-(5-chloro-2,3,4-trimethoxyphenyl)heptan-2-one
CID 83925579
2-(6-chloro-3-methoxy-2,4-dimethylphenyl)-2-hydroxyacetic acid
CID 117363717

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one?
The IUPAC name of 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one (CID 83940459) is 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one.
What is the SMILES notation for 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one?
The canonical SMILES for 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one is CCC(=O)CCC(CC)c1c(C)c(Cl)cc(C)c1OC.
What is the InChIKey of 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one?
The InChIKey is DOOJBXDJILQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-6-13(8-9-14(19)7-2)16-12(4)15(18)10-11(3)17(16)20-5/h10,13H,6-9H2,1-5H3.
What are the key properties of 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one?
6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one has a molecular weight of 296.84 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methoxy-3,6-dimethylphenyl)octan-3-one is sourced from PubChem (CID 83940459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).