1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione

C21H24O4 — CID 822107

IUPAC1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione
SMILESCOc1cc(C)c(C(=O)CC(=O)c2c(C)cc(OC)cc2C)c(C)c1
InChIInChI=1S/C21H24O4/c1-12-7-16(24-5)8-13(2)20(12)18(22)11-19(23)21-14(3)9-17(25-6)10-15(21)4/h7-10H,11H2,1-6H3
InChIKeyFSTUGIAOYRQVER-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.39
Rot. Bonds6

About 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione

1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione (PubChem CID 822107) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione
PubChem CID822107
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione
SMILESCOc1cc(C)c(C(=O)CC(=O)c2c(C)cc(OC)cc2C)c(C)c1
InChIInChI=1S/C21H24O4/c1-12-7-16(24-5)8-13(2)20(12)18(22)11-19(23)21-14(3)9-17(25-6)10-15(21)4/h7-10H,11H2,1-6H3
InChIKeyFSTUGIAOYRQVER-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione?
The IUPAC name of 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione (CID 822107) is 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione is COc1cc(C)c(C(=O)CC(=O)c2c(C)cc(OC)cc2C)c(C)c1.
What is the InChIKey of 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione?
The InChIKey is FSTUGIAOYRQVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-12-7-16(24-5)8-13(2)20(12)18(22)11-19(23)21-14(3)9-17(25-6)10-15(21)4/h7-10H,11H2,1-6H3.
What are the key properties of 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione?
1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxy-2,6-dimethylphenyl)propane-1,3-dione is sourced from PubChem (CID 822107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).