1-(2,6-dimethylphenyl)-1-propoxybutan-2-one

C15H22O2 — CID 83225378

IUPAC1-(2,6-dimethylphenyl)-1-propoxybutan-2-one
SMILESCCCOC(C(=O)CC)c1c(C)cccc1C
InChIInChI=1S/C15H22O2/c1-5-10-17-15(13(16)6-2)14-11(3)8-7-9-12(14)4/h7-9,15H,5-6,10H2,1-4H3
InChIKeyOTWGYKCJLISSJC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.75
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one

1-(2,6-dimethylphenyl)-1-propoxybutan-2-one (PubChem CID 83225378) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-1-propoxybutan-2-one
PubChem CID83225378
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-(2,6-dimethylphenyl)-1-propoxybutan-2-one
SMILESCCCOC(C(=O)CC)c1c(C)cccc1C
InChIInChI=1S/C15H22O2/c1-5-10-17-15(13(16)6-2)14-11(3)8-7-9-12(14)4/h7-9,15H,5-6,10H2,1-4H3
InChIKeyOTWGYKCJLISSJC-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-1-propoxypentan-2-one
CID 83226006
1-(2,3-dimethoxyphenyl)-1-propoxybutan-2-one
CID 83224989
2-(2,6-dimethylphenyl)-2-(3-hydroxypropoxy)acetic acid
CID 83224254
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
1-(3-bromo-4-fluorophenyl)-1-propoxybutan-2-one
CID 83225505
1-(4-bromothiophen-2-yl)-1-propoxybutan-2-one
CID 83225379
1-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 83224357
1-phenyl-2-propoxypentan-3-one
CID 83226669
2-(2,3-dichlorophenyl)-2-propoxyacetic acid
CID 83224713
2-(2-hydroxyethoxy)-2-(2-methylphenyl)acetic acid
CID 83223513
1-(3-fluorophenyl)-1-propoxypropan-2-one
CID 83226536
6-phenyl-4-propoxyheptan-3-one
CID 83226446

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one (CID 83225378) is 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one is CCCOC(C(=O)CC)c1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one?
The InChIKey is OTWGYKCJLISSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-10-17-15(13(16)6-2)14-11(3)8-7-9-12(14)4/h7-9,15H,5-6,10H2,1-4H3.
What are the key properties of 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one?
1-(2,6-dimethylphenyl)-1-propoxybutan-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-1-propoxybutan-2-one is sourced from PubChem (CID 83225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).