3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran

C21H30O2 — CID 70638481

IUPAC3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran
SMILESCC(C)=C(C)CC/C(C)=C/COc1ccc2c(c1)OCC2(C)C
InChIInChI=1S/C21H30O2/c1-15(2)17(4)8-7-16(3)11-12-22-18-9-10-19-20(13-18)23-14-21(19,5)6/h9-11,13H,7-8,12,14H2,1-6H3/b16-11+
InChIKeyHTIFYJSZGWXHQW-LFIBNONCSA-N
MW314.47 g/mol
LogP5.82
Rot. Bonds6

About 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran

3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran (PubChem CID 70638481) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran.

Molecular Properties

Compound Name3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran
PubChem CID70638481
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran
SMILESCC(C)=C(C)CC/C(C)=C/COc1ccc2c(c1)OCC2(C)C
InChIInChI=1S/C21H30O2/c1-15(2)17(4)8-7-16(3)11-12-22-18-9-10-19-20(13-18)23-14-21(19,5)6/h9-11,13H,7-8,12,14H2,1-6H3/b16-11+
InChIKeyHTIFYJSZGWXHQW-LFIBNONCSA-N
XLogP5.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran?
The IUPAC name of 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran (CID 70638481) is 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran.
What is the SMILES notation for 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran?
The canonical SMILES for 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran is CC(C)=C(C)CC/C(C)=C/COc1ccc2c(c1)OCC2(C)C.
What is the InChIKey of 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran?
The InChIKey is HTIFYJSZGWXHQW-LFIBNONCSA-N. The full InChI is InChI=1S/C21H30O2/c1-15(2)17(4)8-7-16(3)11-12-22-18-9-10-19-20(13-18)23-14-21(19,5)6/h9-11,13H,7-8,12,14H2,1-6H3/b16-11+.
What are the key properties of 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran?
3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran has a molecular weight of 314.47 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[(2E)-3,6,7-trimethylocta-2,6-dienoxy]-2H-1-benzofuran is sourced from PubChem (CID 70638481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).