3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one

C14H20O2 — CID 79395306

IUPAC3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
SMILESCc1ccc(C)c(OCC(=O)C(C)C)c1C
InChIInChI=1S/C14H20O2/c1-9(2)13(15)8-16-14-11(4)7-6-10(3)12(14)5/h6-7,9H,8H2,1-5H3
InChIKeyZSJXJDLKJRYOER-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.22
Rot. Bonds4

About 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one

3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one (PubChem CID 79395306) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
PubChem CID79395306
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
SMILESCc1ccc(C)c(OCC(=O)C(C)C)c1C
InChIInChI=1S/C14H20O2/c1-9(2)13(15)8-16-14-11(4)7-6-10(3)12(14)5/h6-7,9H,8H2,1-5H3
InChIKeyZSJXJDLKJRYOER-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
1-(2,6-difluorophenoxy)-3-methylbutan-2-one
CID 81268709
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
1-(4-fluorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43224754
2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
CID 112511441
1-(4-bromophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43425734
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 110656134
2-methyl-N-[1-[2-(2,3,6-trimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108558496
N-[2-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]ethyl]butanamide
CID 108572761
1-(2-fluorophenyl)-2-(2,3,6-trimethylphenoxy)ethanone
CID 43801047
propan-2-yl 2-(3-amino-2,6-dimethylphenoxy)acetate
CID 62019077
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one?
The IUPAC name of 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one (CID 79395306) is 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one.
What is the SMILES notation for 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one?
The canonical SMILES for 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one is Cc1ccc(C)c(OCC(=O)C(C)C)c1C.
What is the InChIKey of 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one?
The InChIKey is ZSJXJDLKJRYOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)13(15)8-16-14-11(4)7-6-10(3)12(14)5/h6-7,9H,8H2,1-5H3.
What are the key properties of 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one?
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one is sourced from PubChem (CID 79395306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).