1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one

C15H22O3 — CID 106681993

IUPAC1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)c1c(C)cc(C)cc1OC
InChIInChI=1S/C15H22O3/c1-5-7-18-8-6-13(16)15-12(3)9-11(2)10-14(15)17-4/h9-10H,5-8H2,1-4H3
InChIKeyGXRISVLABMNGJA-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds7

About 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one

1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one (PubChem CID 106681993) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
PubChem CID106681993
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)c1c(C)cc(C)cc1OC
InChIInChI=1S/C15H22O3/c1-5-7-18-8-6-13(16)15-12(3)9-11(2)10-14(15)17-4/h9-10H,5-8H2,1-4H3
InChIKeyGXRISVLABMNGJA-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.31
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

3-(2,2-difluoroethoxy)-1-(2-methoxy-4,6-dimethylphenyl)propan-1-one
CID 106680115
5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
1-(2-methoxy-4,6-dimethylphenyl)-2-methylsulfanylethanone
CID 106679943
1-(2-methoxy-4,6-dimethylphenyl)-3-pyridin-4-ylpropan-1-one
CID 106681967
3-ethoxy-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880998
1-(2-methoxy-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 106681968
3-(aminomethyl)-1-(2-methoxy-4,6-dimethylphenyl)pentan-1-one
CID 106681794
2-methoxy-N-(2-methoxyethyl)-4,6-dimethylbenzamide
CID 110764934
2-(4-fluorophenyl)-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106679903

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one?
The IUPAC name of 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one (CID 106681993) is 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one is CCCOCCC(=O)c1c(C)cc(C)cc1OC.
What is the InChIKey of 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one?
The InChIKey is GXRISVLABMNGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-7-18-8-6-13(16)15-12(3)9-11(2)10-14(15)17-4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one?
1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4,6-dimethylphenyl)-3-propoxypropan-1-one is sourced from PubChem (CID 106681993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).