3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one

C15H22O4 — CID 98033306

IUPAC3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C15H22O4/c1-15(2,3)9-11(16)14-12(18-5)7-10(17-4)8-13(14)19-6/h7-8H,9H2,1-6H3
InChIKeyWEMSRZHALCMFTB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.33
Rot. Bonds5

About 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one

3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one (PubChem CID 98033306) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
PubChem CID98033306
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(OC)c(C(=O)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C15H22O4/c1-15(2,3)9-11(16)14-12(18-5)7-10(17-4)8-13(14)19-6/h7-8H,9H2,1-6H3
InChIKeyWEMSRZHALCMFTB-UHFFFAOYSA-N
XLogP3.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 86045322
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
methyl 5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoate
CID 69082969
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 146006763
1-(2,4,6-trimethoxyphenyl)prop-2-yn-1-one
CID 119085445
1-[4-(2,5-dimethylpyrrol-1-yl)-2-hydroxy-6-methoxyphenyl]-3,3-dimethylbutan-1-one
CID 157444555
methyl 2-methyl-2-(2,4,6-trimethoxyphenyl)propanoate
CID 116963092
2-piperidin-1-yl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191529
2-phenylsulfanyl-1-(2,4,6-trimethoxyphenyl)ethanone
CID 93191547
2-oxo-2-(2,4,6-trimethoxyphenyl)acetaldehyde
CID 7578619
bis(2,4-dimethoxy-6-methylphenyl)methanone
CID 54389353

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one (CID 98033306) is 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one is COc1cc(OC)c(C(=O)CC(C)(C)C)c(OC)c1.
What is the InChIKey of 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one?
The InChIKey is WEMSRZHALCMFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-15(2,3)9-11(16)14-12(18-5)7-10(17-4)8-13(14)19-6/h7-8H,9H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one?
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 98033306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).