5-(2,3,4-trimethylphenyl)oxan-2-one

C14H18O2 — CID 23515372

IUPAC5-(2,3,4-trimethylphenyl)oxan-2-one
SMILESCc1ccc(C2CCC(=O)OC2)c(C)c1C
InChIInChI=1S/C14H18O2/c1-9-4-6-13(11(3)10(9)2)12-5-7-14(15)16-8-12/h4,6,12H,5,7-8H2,1-3H3
InChIKeyJOZIFWMTHSCHCT-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.03
Rot. Bonds1

About 5-(2,3,4-trimethylphenyl)oxan-2-one

5-(2,3,4-trimethylphenyl)oxan-2-one (PubChem CID 23515372) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-(2,3,4-trimethylphenyl)oxan-2-one.

Molecular Properties

Compound Name5-(2,3,4-trimethylphenyl)oxan-2-one
PubChem CID23515372
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name5-(2,3,4-trimethylphenyl)oxan-2-one
SMILESCc1ccc(C2CCC(=O)OC2)c(C)c1C
InChIInChI=1S/C14H18O2/c1-9-4-6-13(11(3)10(9)2)12-5-7-14(15)16-8-12/h4,6,12H,5,7-8H2,1-3H3
InChIKeyJOZIFWMTHSCHCT-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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(4R)-4-(2,3-dimethylphenyl)-1,3-oxazolidin-2-one;hydrochloride
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1-methyl-5-(2,3,4-trimethylphenyl)imidazolidin-2-one
CID 116855973
5-(2,5-dimethylphenyl)oxolan-2-one
CID 11805522
(2,3-dimethylphenyl)cyclodecane
CID 21161883
1-cyclopropyl-2,3-dimethylbenzene;ethane;formic acid
CID 144560479
ruthenium;1,2,3,4-tetramethylbenzene
CID 158325243
3-(2,3-dimethylphenyl)oxepan-2-one
CID 150157492
1-(2-hydroxyethyl)-3-methyl-4-(2,3,4-trimethylphenyl)imidazolidin-2-one
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1-ethynyl-3-(2,3,4-trimethylphenyl)cyclohexan-1-amine
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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4-trimethylphenyl)oxan-2-one?
The IUPAC name of 5-(2,3,4-trimethylphenyl)oxan-2-one (CID 23515372) is 5-(2,3,4-trimethylphenyl)oxan-2-one.
What is the SMILES notation for 5-(2,3,4-trimethylphenyl)oxan-2-one?
The canonical SMILES for 5-(2,3,4-trimethylphenyl)oxan-2-one is Cc1ccc(C2CCC(=O)OC2)c(C)c1C.
What is the InChIKey of 5-(2,3,4-trimethylphenyl)oxan-2-one?
The InChIKey is JOZIFWMTHSCHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-4-6-13(11(3)10(9)2)12-5-7-14(15)16-8-12/h4,6,12H,5,7-8H2,1-3H3.
What are the key properties of 5-(2,3,4-trimethylphenyl)oxan-2-one?
5-(2,3,4-trimethylphenyl)oxan-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4-trimethylphenyl)oxan-2-one is sourced from PubChem (CID 23515372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).