5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran

C13H20O — CID 158199396

IUPAC5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran
SMILESCc1coc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C13H20O/c1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeySEMIYLYWVAJXOT-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.74
Rot. Bonds

About 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran

5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran (PubChem CID 158199396) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran
PubChem CID158199396
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran
SMILESCc1coc2c1CC(C(C)(C)C)CC2
InChIInChI=1S/C13H20O/c1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeySEMIYLYWVAJXOT-UHFFFAOYSA-N
XLogP3.74
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanamine
CID 96685182
N-[(8S)-8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 2133839
(5aS,8aS)-1-methyl-5,8-dimethylidene-4,5a,6,7,8a,9-hexahydroazuleno[6,5-b]furan
CID 10608682
N-[(8R)-8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl]-2-methylbenzenesulfonamide
CID 7559465
5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-2H-indazole
CID 165463449
N-(8-tert-butyl-6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,5-dimethylbenzenesulfonamide
CID 4303066
(5R)-5-tert-butyl-2-methylcyclohexen-1-ol
CID 135082030
(5R)-5-tert-butyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-amine
CID 95004178
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanesulfonyl chloride
CID 165481106
lithium (5R)-5-tert-butyl-2-methylcyclohexen-1-olate
CID 135082029
5-tert-butyl-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide;N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 158514765
3-tert-butyl-1,2,3,4-tetrahydrophenanthrene
CID 169291663

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran?
The IUPAC name of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran (CID 158199396) is 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran.
What is the SMILES notation for 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran?
The canonical SMILES for 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran is Cc1coc2c1CC(C(C)(C)C)CC2.
What is the InChIKey of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran?
The InChIKey is SEMIYLYWVAJXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-9-8-14-12-6-5-10(7-11(9)12)13(2,3)4/h8,10H,5-7H2,1-4H3.
What are the key properties of 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran?
5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran has a molecular weight of 192.30 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-4,5,6,7-tetrahydro-1-benzofuran is sourced from PubChem (CID 158199396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).