2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione

C18H20O4 — CID 44627496

IUPAC2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC(C)COC1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O
InChIInChI=1S/C18H20O4/c1-10(2)9-21-17-13-15(20)14(19)11-7-5-6-8-12(11)16(13)22-18(17,3)4/h5-8,10,17H,9H2,1-4H3
InChIKeyZZLALCFNNDPTFZ-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.01
Rot. Bonds3

About 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione

2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 44627496) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID44627496
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC(C)COC1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O
InChIInChI=1S/C18H20O4/c1-10(2)9-21-17-13-15(20)14(19)11-7-5-6-8-12(11)16(13)22-18(17,3)4/h5-8,10,17H,9H2,1-4H3
InChIKeyZZLALCFNNDPTFZ-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione (CID 44627496) is 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione is CC(C)COC1C2=C(OC1(C)C)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is ZZLALCFNNDPTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-10(2)9-21-17-13-15(20)14(19)11-7-5-6-8-12(11)16(13)22-18(17,3)4/h5-8,10,17H,9H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione?
2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 300.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylpropoxy)-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 44627496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).