4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran

C14H20O — CID 122233548

IUPAC4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran
SMILESC=C1COC2CCC(=C)C(C(C)(C)C)=C12
InChIInChI=1S/C14H20O/c1-9-6-7-11-12(10(2)8-15-11)13(9)14(3,4)5/h11H,1-2,6-8H2,3-5H3
InChIKeyDRRGLLAISUHWJI-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.63
Rot. Bonds

About 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran

4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran (PubChem CID 122233548) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran.

Molecular Properties

Compound Name4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran
PubChem CID122233548
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran
SMILESC=C1COC2CCC(=C)C(C(C)(C)C)=C12
InChIInChI=1S/C14H20O/c1-9-6-7-11-12(10(2)8-15-11)13(9)14(3,4)5/h11H,1-2,6-8H2,3-5H3
InChIKeyDRRGLLAISUHWJI-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran?
The IUPAC name of 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran (CID 122233548) is 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran.
What is the SMILES notation for 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran?
The canonical SMILES for 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran is C=C1COC2CCC(=C)C(C(C)(C)C)=C12.
What is the InChIKey of 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran?
The InChIKey is DRRGLLAISUHWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-9-6-7-11-12(10(2)8-15-11)13(9)14(3,4)5/h11H,1-2,6-8H2,3-5H3.
What are the key properties of 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran?
4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran has a molecular weight of 204.31 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-dimethylidene-7,7a-dihydro-6H-1-benzofuran is sourced from PubChem (CID 122233548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).