3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one

C13H18O3 — CID 105084772

IUPAC3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
SMILESCCOCCC(=O)c1ccc(OC)cc1C
InChIInChI=1S/C13H18O3/c1-4-16-8-7-13(14)12-6-5-11(15-3)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyWPLGBJDCPJRNMH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.61
Rot. Bonds6

About 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one

3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one (PubChem CID 105084772) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
PubChem CID105084772
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one
SMILESCCOCCC(=O)c1ccc(OC)cc1C
InChIInChI=1S/C13H18O3/c1-4-16-8-7-13(14)12-6-5-11(15-3)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyWPLGBJDCPJRNMH-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-2-methylphenyl)-2-propoxyethanone
CID 65313550
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
5-bromo-1-(4-methoxy-2-methylphenyl)pentan-1-one
CID 146007236
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
CID 105093547
5-(4-ethoxy-2-methylphenyl)-5-oxopentanoic acid
CID 82264480
1-(4-methoxy-2-methylphenyl)-2-methylbutan-1-one
CID 65313346
2-azido-1-(4-methoxy-2-methylphenyl)ethanone
CID 98883097
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
4-methoxy-2-methyl-1-[1,2,2-tris(4-methoxy-2-methylphenyl)ethenyl]benzene
CID 102177256
1-(4-methoxy-2-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 114965567
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one?
The IUPAC name of 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one (CID 105084772) is 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one.
What is the SMILES notation for 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one?
The canonical SMILES for 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one is CCOCCC(=O)c1ccc(OC)cc1C.
What is the InChIKey of 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one?
The InChIKey is WPLGBJDCPJRNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-16-8-7-13(14)12-6-5-11(15-3)9-10(12)2/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one?
3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one has a molecular weight of 222.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(4-methoxy-2-methylphenyl)propan-1-one is sourced from PubChem (CID 105084772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).