1-(2,4,5-trimethoxyphenyl)propane-1,2-dione

C12H14O5 — CID 15172937

IUPAC1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
SMILESCOc1cc(OC)c(C(=O)C(C)=O)cc1OC
InChIInChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
InChIKeyUUZQHDNTPXKEID-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.48
Rot. Bonds5

About 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione

1-(2,4,5-trimethoxyphenyl)propane-1,2-dione (PubChem CID 15172937) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione.

Molecular Properties

Compound Name1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
PubChem CID15172937
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name1-(2,4,5-trimethoxyphenyl)propane-1,2-dione
SMILESCOc1cc(OC)c(C(=O)C(C)=O)cc1OC
InChIInChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3
InChIKeyUUZQHDNTPXKEID-UHFFFAOYSA-N
XLogP1.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione?
The IUPAC name of 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione (CID 15172937) is 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione.
What is the SMILES notation for 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione?
The canonical SMILES for 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione is COc1cc(OC)c(C(=O)C(C)=O)cc1OC.
What is the InChIKey of 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione?
The InChIKey is UUZQHDNTPXKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-6H,1-4H3.
What are the key properties of 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione?
1-(2,4,5-trimethoxyphenyl)propane-1,2-dione has a molecular weight of 238.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethoxyphenyl)propane-1,2-dione is sourced from PubChem (CID 15172937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).