1-(2,4,6-trimethoxyphenyl)butane-1,3-dione

C13H16O5 — CID 5317271

IUPAC1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
SMILESCOc1cc(OC)c(C(=O)CC(C)=O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
InChIKeyZYRBXTNFHYZHSK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.87
Rot. Bonds6

About 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione

1-(2,4,6-trimethoxyphenyl)butane-1,3-dione (PubChem CID 5317271) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
PubChem CID5317271
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
SMILESCOc1cc(OC)c(C(=O)CC(C)=O)c(OC)c1
InChIInChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
InChIKeyZYRBXTNFHYZHSK-UHFFFAOYSA-N
XLogP1.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione?
The IUPAC name of 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione (CID 5317271) is 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione?
The canonical SMILES for 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione is COc1cc(OC)c(C(=O)CC(C)=O)c(OC)c1.
What is the InChIKey of 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione?
The InChIKey is ZYRBXTNFHYZHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3.
What are the key properties of 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione?
1-(2,4,6-trimethoxyphenyl)butane-1,3-dione has a molecular weight of 252.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trimethoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 5317271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).