1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one

C13H18O2 — CID 105093547

IUPAC1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H18O2/c1-4-15-8-7-13(14)12-6-5-10(2)11(3)9-12/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJOPKANIWYOQHAV-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.91
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one

1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one (PubChem CID 105093547) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
PubChem CID105093547
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one
SMILESCCOCCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C13H18O2/c1-4-15-8-7-13(14)12-6-5-10(2)11(3)9-12/h5-6,9H,4,7-8H2,1-3H3
InChIKeyJOPKANIWYOQHAV-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-1-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 105097300
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
1-(4-chlorophenyl)-3-ethoxypropan-1-one
CID 115601476
3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483
1-(3,4-dimethylphenyl)tetradecan-1-one
CID 146006499
1-(3,4-dimethylphenyl)undecan-1-one
CID 114968936
3-ethoxy-1-(6-methyl-3-pyridinyl)propan-1-one
CID 105098804
3-ethoxy-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 105127255
4-amino-1-(3,4-dimethylphenyl)butan-1-one
CID 55267484
3-ethoxy-1-pyridin-4-ylpropan-1-one
CID 114997236
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
3-ethoxy-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 105097425

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one (CID 105093547) is 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one is CCOCCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one?
The InChIKey is JOPKANIWYOQHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-15-8-7-13(14)12-6-5-10(2)11(3)9-12/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one?
1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one has a molecular weight of 206.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-ethoxypropan-1-one is sourced from PubChem (CID 105093547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).