3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione

C14H18O4 — CID 11322662

IUPAC3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione
SMILESCC1(C)OC(=O)C2=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C14H18O4/c1-12(2)8-7(14(5,6)18-10(8)16)9(15)13(3,4)11(12)17/h1-6H3
InChIKeyLXSTYKIHKQHKSU-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.82
Rot. Bonds

About 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione

3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione (PubChem CID 11322662) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione.

Molecular Properties

Compound Name3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione
PubChem CID11322662
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione
SMILESCC1(C)OC(=O)C2=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C14H18O4/c1-12(2)8-7(14(5,6)18-10(8)16)9(15)13(3,4)11(12)17/h1-6H3
InChIKeyLXSTYKIHKQHKSU-UHFFFAOYSA-N
XLogP1.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.82
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 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione?
The IUPAC name of 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione (CID 11322662) is 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione.
What is the SMILES notation for 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione?
The canonical SMILES for 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione is CC1(C)OC(=O)C2=C1C(=O)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione?
The InChIKey is LXSTYKIHKQHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-12(2)8-7(14(5,6)18-10(8)16)9(15)13(3,4)11(12)17/h1-6H3.
What are the key properties of 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione?
3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione has a molecular weight of 250.29 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,7,7-hexamethyl-2-benzofuran-1,4,6-trione is sourced from PubChem (CID 11322662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).