3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one

C14H20O4 — CID 93191215

IUPAC3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)CC(C)C)cc(OC)c1OC
InChIInChI=1S/C14H20O4/c1-9(2)6-11(15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-9H,6H2,1-5H3
InChIKeyNWZFKZWRTSGTIM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.94
Rot. Bonds6

About 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one

3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one (PubChem CID 93191215) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
PubChem CID93191215
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
SMILESCOc1cc(C(=O)CC(C)C)cc(OC)c1OC
InChIInChI=1S/C14H20O4/c1-9(2)6-11(15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-9H,6H2,1-5H3
InChIKeyNWZFKZWRTSGTIM-UHFFFAOYSA-N
XLogP2.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 22281599
3-chloro-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 67816267
3,4,5-trimethoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 17193980
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
1-[5-methoxy-6-(trifluoromethyl)-3-pyridinyl]-3-methylbutan-1-one
CID 167658009
3-amino-4-(4-aminophenyl)-1-(3,4,5-trimethoxyphenyl)butan-1-one;dihydrochloride
CID 67619593
1-[4-(1-hydroxyethoxy)-3-iodo-5-methoxyphenyl]-4-(3,4,5-trimethoxyphenyl)butane-1,4-dione
CID 18467388
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
N,N-bis[(2S)-butan-2-yl]-3,4,5-trimethoxybenzamide
CID 40584793
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
[7-methoxy-3-(3-methylbutanoyl)naphthalen-1-yl] acetate
CID 68836301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The IUPAC name of 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one (CID 93191215) is 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The canonical SMILES for 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one is COc1cc(C(=O)CC(C)C)cc(OC)c1OC.
What is the InChIKey of 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
The InChIKey is NWZFKZWRTSGTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)6-11(15)10-7-12(16-3)14(18-5)13(8-10)17-4/h7-9H,6H2,1-5H3.
What are the key properties of 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one?
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one has a molecular weight of 252.31 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one is sourced from PubChem (CID 93191215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).