1-(3,5-dimethoxyphenyl)ethanone;ethane

C12H18O3 — CID 142226820

IUPAC1-(3,5-dimethoxyphenyl)ethanone;ethane
SMILESCC.COc1cc(OC)cc(C(C)=O)c1
InChIInChI=1S/C10H12O3.C2H6/c1-7(11)8-4-9(12-2)6-10(5-8)13-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyKMCHTJYGAAFYEO-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.93
Rot. Bonds3

About 1-(3,5-dimethoxyphenyl)ethanone;ethane

1-(3,5-dimethoxyphenyl)ethanone;ethane (PubChem CID 142226820) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)ethanone;ethane.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)ethanone;ethane
PubChem CID142226820
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name1-(3,5-dimethoxyphenyl)ethanone;ethane
SMILESCC.COc1cc(OC)cc(C(C)=O)c1
InChIInChI=1S/C10H12O3.C2H6/c1-7(11)8-4-9(12-2)6-10(5-8)13-3;1-2/h4-6H,1-3H3;1-2H3
InChIKeyKMCHTJYGAAFYEO-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(3-hydroxy-5-methoxyphenyl)ethanone
CID 145053959
1-[3-methoxy-5-(methoxymethoxy)phenyl]ethanone
CID 23439770
1-[3-methoxy-5-(methylamino)phenyl]ethanone
CID 137398658
1-[3-(chloromethyl)-5-methoxyphenyl]ethanone
CID 70550053
1-[3-acetyl-5-(3,5-diacetylphenoxy)phenyl]ethanone;ethane
CID 142513776
3,5-dimethoxybenzoyl fluoride
CID 102051744
lithium 3,5-dimethoxybenzoate
CID 19205782
2-bromo-1-(3,5-dimethoxyphenyl)ethanone;dibromocopper;1-(3,5-dimethoxyphenyl)ethanone;ethyl acetate
CID 160593077
1,3,5-trimethoxybenzene;urea
CID 174919725
[3-acetyl-5-[3-hydroxy-5-(3-hydroxy-5-methoxybenzoyl)oxybenzoyl]oxyphenyl] 3-(3,5-dimethoxybenzoyl)oxy-5-methylbenzoate
CID 58711121
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)ethanone;ethane?
The IUPAC name of 1-(3,5-dimethoxyphenyl)ethanone;ethane (CID 142226820) is 1-(3,5-dimethoxyphenyl)ethanone;ethane.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)ethanone;ethane?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)ethanone;ethane is CC.COc1cc(OC)cc(C(C)=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)ethanone;ethane?
The InChIKey is KMCHTJYGAAFYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3.C2H6/c1-7(11)8-4-9(12-2)6-10(5-8)13-3;1-2/h4-6H,1-3H3;1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)ethanone;ethane?
1-(3,5-dimethoxyphenyl)ethanone;ethane has a molecular weight of 210.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)ethanone;ethane is sourced from PubChem (CID 142226820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).