1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one

C15H22O5 — CID 115480623

IUPAC1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
SMILESCCOC(CC(=O)c1ccc(OC)cc1OC)OCC
InChIInChI=1S/C15H22O5/c1-5-19-15(20-6-2)10-13(16)12-8-7-11(17-3)9-14(12)18-4/h7-9,15H,5-6,10H2,1-4H3
InChIKeyJGYDQXNYNPMPJZ-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.68
Rot. Bonds9

About 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one

1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one (PubChem CID 115480623) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
PubChem CID115480623
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
SMILESCCOC(CC(=O)c1ccc(OC)cc1OC)OCC
InChIInChI=1S/C15H22O5/c1-5-19-15(20-6-2)10-13(16)12-8-7-11(17-3)9-14(12)18-4/h7-9,15H,5-6,10H2,1-4H3
InChIKeyJGYDQXNYNPMPJZ-UHFFFAOYSA-N
XLogP2.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480661
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
1-(2,4-dimethoxyphenyl)-4,4-difluorobutane-1,3-dione
CID 43118287
3-amino-1-(2-ethoxy-4-methoxyphenyl)propan-1-one
CID 117319761
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
3-(2,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)pentan-1-one
CID 11710376
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
CID 114964937

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one (CID 115480623) is 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one is CCOC(CC(=O)c1ccc(OC)cc1OC)OCC.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
The InChIKey is JGYDQXNYNPMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-19-15(20-6-2)10-13(16)12-8-7-11(17-3)9-14(12)18-4/h7-9,15H,5-6,10H2,1-4H3.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one is sourced from PubChem (CID 115480623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).