6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione

C19H22O3 — CID 177346142

IUPAC6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione
SMILESCC1=C2C=CC(C(C)(C)C)=CC2C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C19H22O3/c1-10-12-8-7-11(18(2,3)4)9-13(12)19(5,6)15-14(10)16(20)22-17(15)21/h7-9,13H,1-6H3
InChIKeyGFRDMWJNODDRQJ-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.88
Rot. Bonds

About 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione

6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione (PubChem CID 177346142) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione
PubChem CID177346142
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione
SMILESCC1=C2C=CC(C(C)(C)C)=CC2C(C)(C)C2=C1C(=O)OC2=O
InChIInChI=1S/C19H22O3/c1-10-12-8-7-11(18(2,3)4)9-13(12)19(5,6)15-14(10)16(20)22-17(15)21/h7-9,13H,1-6H3
InChIKeyGFRDMWJNODDRQJ-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tubipolide G
CID 10379244
hiiranlactone C
CID 52912460
10-Oxodihydrobotry-1(9),4(5)-diendial
CID 11806540
(4aR,8aS)-3,8a-dimethyl-4a,5-dihydro-4H-benzo[f][1]benzofuran-2,8-dione
CID 162801011
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl] cyclopentanecarboxylate
CID 17957648
Methyl 2-(6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 14587118
(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one
CID 101218888
methyl (3S,3aR)-3a,5a-dimethyl-3-propan-2-yl-3,4,5,6,7,8-hexahydrobenzo[f]azulene-9-carboxylate
CID 134980755
Methyl vinhaticoate
CID 6452044
methyl 2-[(5R,6R)-6-ethenyl-3,6-dimethyl-2-oxo-4,5-dihydro-1-benzofuran-5-yl]prop-2-enoate
CID 642904
(3,8a-Dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl)methyl acetate
CID 85126808
4,5-Dimethyl-7-(2-methylprop-2-enyl)-4,7-dihydro-2-benzofuran-1,3-dione
CID 17911522

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione?
The IUPAC name of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione (CID 177346142) is 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione.
What is the SMILES notation for 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione?
The canonical SMILES for 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione is CC1=C2C=CC(C(C)(C)C)=CC2C(C)(C)C2=C1C(=O)OC2=O.
What is the InChIKey of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione?
The InChIKey is GFRDMWJNODDRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-10-12-8-7-11(18(2,3)4)9-13(12)19(5,6)15-14(10)16(20)22-17(15)21/h7-9,13H,1-6H3.
What are the key properties of 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione?
6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione has a molecular weight of 298.38 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4,4,9-trimethyl-4aH-benzo[f][2]benzofuran-1,3-dione is sourced from PubChem (CID 177346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).