3-(2,5-dimethoxyphenyl)pentane-2,4-dione

C13H16O4 — CID 98661157

IUPAC3-(2,5-dimethoxyphenyl)pentane-2,4-dione
SMILESCOc1ccc(OC)c(C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C13H16O4/c1-8(14)13(9(2)15)11-7-10(16-3)5-6-12(11)17-4/h5-7,13H,1-4H3
InChIKeyQNTWXCSEGAXNHE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.97
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)pentane-2,4-dione

3-(2,5-dimethoxyphenyl)pentane-2,4-dione (PubChem CID 98661157) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)pentane-2,4-dione
PubChem CID98661157
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2,5-dimethoxyphenyl)pentane-2,4-dione
SMILESCOc1ccc(OC)c(C(C(C)=O)C(C)=O)c1
InChIInChI=1S/C13H16O4/c1-8(14)13(9(2)15)11-7-10(16-3)5-6-12(11)17-4/h5-7,13H,1-4H3
InChIKeyQNTWXCSEGAXNHE-UHFFFAOYSA-N
XLogP1.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-phenylbutane-1,3-dione
CID 102159626
dimethyl 2-(2,5-dimethoxyphenyl)propanedioate
CID 94278774
N-[1-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N-methylacetamide
CID 116860821
methyl 3-(2,5-dimethoxyphenyl)-2-oxobutanoate
CID 112501653
amino-(2,5-dimethoxyphenyl)methanol
CID 116939586
2-(2,5-dimethoxyphenyl)-2-(methylamino)acetamide
CID 60795865
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
2-(2,5-dimethoxyphenyl)propanal
CID 596766
(2S,3S)-3-(2,5-dimethoxyphenyl)butan-2-ol
CID 10420642
methyl 2-[(2,5-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62395093
methyl 3-(2,5-dimethoxyphenyl)-2-hydroxybutanoate
CID 66289214
(1R)-1-(2,5-dimethoxyphenyl)ethane-1,2-diol
CID 51666215

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)pentane-2,4-dione?
The IUPAC name of 3-(2,5-dimethoxyphenyl)pentane-2,4-dione (CID 98661157) is 3-(2,5-dimethoxyphenyl)pentane-2,4-dione.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)pentane-2,4-dione?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)pentane-2,4-dione is COc1ccc(OC)c(C(C(C)=O)C(C)=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)pentane-2,4-dione?
The InChIKey is QNTWXCSEGAXNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(14)13(9(2)15)11-7-10(16-3)5-6-12(11)17-4/h5-7,13H,1-4H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)pentane-2,4-dione?
3-(2,5-dimethoxyphenyl)pentane-2,4-dione has a molecular weight of 236.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)pentane-2,4-dione is sourced from PubChem (CID 98661157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).