1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one

C13H18O2 — CID 83224960

IUPAC1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one
SMILESCCOC(C(C)=O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18O2/c1-5-15-13(11(4)14)12-7-9(2)6-10(3)8-12/h6-8,13H,5H2,1-4H3
InChIKeyOQCOWBYFBMWXCT-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.97
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one

1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one (PubChem CID 83224960) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one
PubChem CID83224960
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one
SMILESCCOC(C(C)=O)c1cc(C)cc(C)c1
InChIInChI=1S/C13H18O2/c1-5-15-13(11(4)14)12-7-9(2)6-10(3)8-12/h6-8,13H,5H2,1-4H3
InChIKeyOQCOWBYFBMWXCT-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-1-(3-fluoro-4-methylphenyl)propan-2-one
CID 83226180
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
1-(3-bromo-4-fluorophenyl)-1-ethoxypropan-2-one
CID 83225605
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
1,1-diethoxyethane;1,3,5-trimethylbenzene
CID 66684886
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
1-(2,4-dichlorophenyl)-1-ethoxypropan-2-one
CID 83226646
3-(3,5-dimethylphenyl)-2-ethoxypropanoic acid
CID 133237900
1-(3,5-dimethoxyphenyl)-1-ethoxybutan-2-one
CID 83226663
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
5-(3,5-dimethylphenyl)heptan-2-one
CID 83922345

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one (CID 83224960) is 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one is CCOC(C(C)=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one?
The InChIKey is OQCOWBYFBMWXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-15-13(11(4)14)12-7-9(2)6-10(3)8-12/h6-8,13H,5H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one?
1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-1-ethoxypropan-2-one is sourced from PubChem (CID 83224960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).