1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one

C15H22O5 — CID 115480661

IUPAC1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one
SMILESCCOC(CC(=O)c1cc(OC)ccc1OC)OCC
InChIInChI=1S/C15H22O5/c1-5-19-15(20-6-2)10-13(16)12-9-11(17-3)7-8-14(12)18-4/h7-9,15H,5-6,10H2,1-4H3
InChIKeyYXMRKWFLOWTDCL-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.68
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one

1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one (PubChem CID 115480661) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one
PubChem CID115480661
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one
SMILESCCOC(CC(=O)c1cc(OC)ccc1OC)OCC
InChIInChI=1S/C15H22O5/c1-5-19-15(20-6-2)10-13(16)12-9-11(17-3)7-8-14(12)18-4/h7-9,15H,5-6,10H2,1-4H3
InChIKeyYXMRKWFLOWTDCL-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'}

Analyze 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethoxyphenyl)-3,3-diethoxypropan-1-one
CID 115480623
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
1-(2,5-dimethoxyphenyl)-3-ethylheptan-1-one
CID 114963735
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanone
CID 13302045
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
(2,5-dimethoxyphenyl)-(1-ethoxycyclohexyl)methanone
CID 116748454
2-(2,2-diethoxyethyl)-1,4-dimethoxybenzene
CID 146004697
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one (CID 115480661) is 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one is CCOC(CC(=O)c1cc(OC)ccc1OC)OCC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
The InChIKey is YXMRKWFLOWTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-19-15(20-6-2)10-13(16)12-9-11(17-3)7-8-14(12)18-4/h7-9,15H,5-6,10H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one?
1-(2,5-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-(2,5-dimethoxyphenyl)-3,3-diethoxypropan-1-one is sourced from PubChem (CID 115480661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).