6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran

C22H34O3 — CID 70638851

IUPAC6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran
SMILESCCC(C)(CCC/C(C)=C/COc1ccc2c(c1)OCC2(C)C)OC
InChIInChI=1S/C22H34O3/c1-7-22(5,23-6)13-8-9-17(2)12-14-24-18-10-11-19-20(15-18)25-16-21(19,3)4/h10-12,15H,7-9,13-14,16H2,1-6H3/b17-12+
InChIKeyLEQWOVIAJLETQL-SFQUDFHCSA-N
MW346.51 g/mol
LogP5.67
Rot. Bonds9

About 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran

6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 70638851) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran
PubChem CID70638851
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran
SMILESCCC(C)(CCC/C(C)=C/COc1ccc2c(c1)OCC2(C)C)OC
InChIInChI=1S/C22H34O3/c1-7-22(5,23-6)13-8-9-17(2)12-14-24-18-10-11-19-20(15-18)25-16-21(19,3)4/h10-12,15H,7-9,13-14,16H2,1-6H3/b17-12+
InChIKeyLEQWOVIAJLETQL-SFQUDFHCSA-N
XLogP5.67
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran (CID 70638851) is 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran is CCC(C)(CCC/C(C)=C/COc1ccc2c(c1)OCC2(C)C)OC.
What is the InChIKey of 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is LEQWOVIAJLETQL-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H34O3/c1-7-22(5,23-6)13-8-9-17(2)12-14-24-18-10-11-19-20(15-18)25-16-21(19,3)4/h10-12,15H,7-9,13-14,16H2,1-6H3/b17-12+.
What are the key properties of 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran?
6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 346.51 g/mol, XLogP of 5.67, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-7-methoxy-3,7-dimethylnon-2-enoxy]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 70638851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).