4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane

C28H44O2 — CID 158682254

IUPAC4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane
SMILESCC.CC.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc2c1CCO2
InChIInChI=1S/2C12H16O.2C2H6/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-2/h4-5,8H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;2*1-2H3
InChIKeyIFGYQXBAASAHRB-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.89
Rot. Bonds

About 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane

4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane (PubChem CID 158682254) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane.

Molecular Properties

Compound Name4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane
PubChem CID158682254
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane
SMILESCC.CC.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc2c1CCO2
InChIInChI=1S/2C12H16O.2C2H6/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-2/h4-5,8H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;2*1-2H3
InChIKeyIFGYQXBAASAHRB-UHFFFAOYSA-N
XLogP7.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane with MolForge

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Related Compounds

4-tert-butyl-2,3-dihydro-1H-indene;5-propan-2-yl-2,3-dihydro-1-benzofuran
CID 158255097
4-(2,3-dimethylbutan-2-yl)-2,3-dihydro-1-benzofuran
CID 177208658
1-(2,3-dihydro-1-benzofuran-5-yl)-1-phenylethanamine
CID 104542207
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
CID 116866512
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
(4-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
3-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-1-amine
CID 22592399
benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 172603158
5-(4-chloro-2-methylbutan-2-yl)-2,3-dihydro-1-benzofuran
CID 79837255
2-[2-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-5-methylcyclohexan-1-ol
CID 104544388
2-(2,3-dihydro-1-benzofuran-5-yl)-1-methoxybutan-2-amine
CID 104542243
2,3-dihydro-1-benzofuran;ethane
CID 54441538

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane?
The IUPAC name of 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane (CID 158682254) is 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane.
What is the SMILES notation for 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane?
The canonical SMILES for 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane is CC.CC.CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1cccc2c1CCO2.
What is the InChIKey of 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane?
The InChIKey is IFGYQXBAASAHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16O.2C2H6/c1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-6-11-9(10)7-8-13-11;2*1-2/h4-5,8H,6-7H2,1-3H3;4-6H,7-8H2,1-3H3;2*1-2H3.
What are the key properties of 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane?
4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane has a molecular weight of 412.66 g/mol, XLogP of 7.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butyl-2,3-dihydro-1-benzofuran;ethane is sourced from PubChem (CID 158682254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).