5-tert-butyl-3H-2-benzofuran-1-one;ethane

C14H20O2 — CID 160758915

IUPAC5-tert-butyl-3H-2-benzofuran-1-one;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)COC2=O
InChIInChI=1S/C12H14O2.C2H6/c1-12(2,3)9-4-5-10-8(6-9)7-14-11(10)13;1-2/h4-6H,7H2,1-3H3;1-2H3
InChIKeyRXUHOZMCUBZGNN-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.68
Rot. Bonds

About 5-tert-butyl-3H-2-benzofuran-1-one;ethane

5-tert-butyl-3H-2-benzofuran-1-one;ethane (PubChem CID 160758915) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 5-tert-butyl-3H-2-benzofuran-1-one;ethane.

Molecular Properties

Compound Name5-tert-butyl-3H-2-benzofuran-1-one;ethane
PubChem CID160758915
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name5-tert-butyl-3H-2-benzofuran-1-one;ethane
SMILESCC.CC(C)(C)c1ccc2c(c1)COC2=O
InChIInChI=1S/C12H14O2.C2H6/c1-12(2,3)9-4-5-10-8(6-9)7-14-11(10)13;1-2/h4-6H,7H2,1-3H3;1-2H3
InChIKeyRXUHOZMCUBZGNN-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,1,2,2,2-pentafluoroethyl)-3H-2-benzofuran-1-one
CID 162363712
5-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one
CID 137394582
3H-2-benzofuran-1-one;ethane
CID 90991348
N-tert-butyl-1-oxo-3H-2-benzofuran-5-carboxamide
CID 11148992
5-tert-butyl-2,2-difluoro-3H-inden-1-one
CID 67190251
5-[(1S)-1-aminoethyl]-3H-2-benzofuran-1-one
CID 130706851
5-propyl-3H-2-benzofuran-1-one
CID 123428472
1-oxo-3H-2-benzofuran-5-carbonitrile
CID 821218
3-methyl-5H-benzo[d][2]benzoxepin-7-one
CID 167709273
5-(3-fluoro-4-methylphenyl)-3H-2-benzofuran-1-one
CID 155276243
5-(3,3,3-trifluoroprop-1-enyl)-3H-2-benzofuran-1-one
CID 170167645
4-(4-tert-butylphenyl)-3H-2-benzofuran-1-one
CID 161452277

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3H-2-benzofuran-1-one;ethane?
The IUPAC name of 5-tert-butyl-3H-2-benzofuran-1-one;ethane (CID 160758915) is 5-tert-butyl-3H-2-benzofuran-1-one;ethane.
What is the SMILES notation for 5-tert-butyl-3H-2-benzofuran-1-one;ethane?
The canonical SMILES for 5-tert-butyl-3H-2-benzofuran-1-one;ethane is CC.CC(C)(C)c1ccc2c(c1)COC2=O.
What is the InChIKey of 5-tert-butyl-3H-2-benzofuran-1-one;ethane?
The InChIKey is RXUHOZMCUBZGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C2H6/c1-12(2,3)9-4-5-10-8(6-9)7-14-11(10)13;1-2/h4-6H,7H2,1-3H3;1-2H3.
What are the key properties of 5-tert-butyl-3H-2-benzofuran-1-one;ethane?
5-tert-butyl-3H-2-benzofuran-1-one;ethane has a molecular weight of 220.31 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3H-2-benzofuran-1-one;ethane is sourced from PubChem (CID 160758915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).