ethane;2,2,4,7-tetramethyl-3H-1-benzofuran

C20H40O — CID 177194510

IUPACethane;2,2,4,7-tetramethyl-3H-1-benzofuran
SMILESCC.CC.CC.CC.Cc1ccc(C)c2c1CC(C)(C)O2
InChIInChI=1S/C12H16O.4C2H6/c1-8-5-6-9(2)11-10(8)7-12(3,4)13-11;4*1-2/h5-6H,7H2,1-4H3;4*1-2H3
InChIKeyIXZQXBSNDYPUOZ-UHFFFAOYSA-N
MW296.54 g/mol
LogP7.12
Rot. Bonds

About ethane;2,2,4,7-tetramethyl-3H-1-benzofuran

ethane;2,2,4,7-tetramethyl-3H-1-benzofuran (PubChem CID 177194510) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is ethane;2,2,4,7-tetramethyl-3H-1-benzofuran.

Molecular Properties

Compound Nameethane;2,2,4,7-tetramethyl-3H-1-benzofuran
PubChem CID177194510
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Nameethane;2,2,4,7-tetramethyl-3H-1-benzofuran
SMILESCC.CC.CC.CC.Cc1ccc(C)c2c1CC(C)(C)O2
InChIInChI=1S/C12H16O.4C2H6/c1-8-5-6-9(2)11-10(8)7-12(3,4)13-11;4*1-2/h5-6H,7H2,1-4H3;4*1-2H3
InChIKeyIXZQXBSNDYPUOZ-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2,4-trimethyl-3H-1-benzofuran-7-carboxamide
CID 4528993
2,2,4,5,7-pentamethyl-3H-1-benzofuran
CID 19047070
2,2-difluoro-5,8-dimethyl-3,4-dihydrochromene
CID 143987826
2-chloro-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide
CID 3793002
8-fluoro-2,2,7-trimethyl-3H-chromen-4-one
CID 103920514
6-(trifluoromethyl)-3-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)-1H-pyrimidine-2,4-dione
CID 171985245
2-chloro-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)pyridine-3-carboxamide
CID 3817967
4-bromo-2,2-dimethyl-3H-1-benzofuran-7-ol
CID 67968906
1,4,5-trimethyl-3-(2,2,5,7-tetramethyl-3H-1-benzofuran-4-yl)pyrazole
CID 20718456
4,7-dimethylspiro[1,3-benzodioxole-2,1'-cyclopentane];ethane
CID 144634399
6-tert-butyl-1,3-dimethylindazole;4-tert-butyl-7-methylspiro[3H-1-benzofuran-2,1'-cyclopropane];4-tert-butyl-2,2,7-trimethyl-3H-1-benzofuran;methane
CID 159857487
2,2,6,7-tetramethyl-3H-1-benzofuran-4,5-diamine;dihydrochloride
CID 162311849

Frequently Asked Questions

What is the IUPAC name of ethane;2,2,4,7-tetramethyl-3H-1-benzofuran?
The IUPAC name of ethane;2,2,4,7-tetramethyl-3H-1-benzofuran (CID 177194510) is ethane;2,2,4,7-tetramethyl-3H-1-benzofuran.
What is the SMILES notation for ethane;2,2,4,7-tetramethyl-3H-1-benzofuran?
The canonical SMILES for ethane;2,2,4,7-tetramethyl-3H-1-benzofuran is CC.CC.CC.CC.Cc1ccc(C)c2c1CC(C)(C)O2.
What is the InChIKey of ethane;2,2,4,7-tetramethyl-3H-1-benzofuran?
The InChIKey is IXZQXBSNDYPUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O.4C2H6/c1-8-5-6-9(2)11-10(8)7-12(3,4)13-11;4*1-2/h5-6H,7H2,1-4H3;4*1-2H3.
What are the key properties of ethane;2,2,4,7-tetramethyl-3H-1-benzofuran?
ethane;2,2,4,7-tetramethyl-3H-1-benzofuran has a molecular weight of 296.54 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,2,4,7-tetramethyl-3H-1-benzofuran is sourced from PubChem (CID 177194510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).