6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran

C23H36O3 — CID 54102125

IUPAC6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran
SMILESCCC(CC)(CCCC(C)=CCOc1ccc2c(c1)OCC2(C)C)OC
InChIInChI=1S/C23H36O3/c1-7-23(8-2,24-6)14-9-10-18(3)13-15-25-19-11-12-20-21(16-19)26-17-22(20,4)5/h11-13,16H,7-10,14-15,17H2,1-6H3
InChIKeyNBFKATMAAOQROC-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.06
Rot. Bonds10

About 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran

6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran (PubChem CID 54102125) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran
PubChem CID54102125
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran
SMILESCCC(CC)(CCCC(C)=CCOc1ccc2c(c1)OCC2(C)C)OC
InChIInChI=1S/C23H36O3/c1-7-23(8-2,24-6)14-9-10-18(3)13-15-25-19-11-12-20-21(16-19)26-17-22(20,4)5/h11-13,16H,7-10,14-15,17H2,1-6H3
InChIKeyNBFKATMAAOQROC-UHFFFAOYSA-N
XLogP6.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.06
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-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran (CID 54102125) is 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran is CCC(CC)(CCCC(C)=CCOc1ccc2c(c1)OCC2(C)C)OC.
What is the InChIKey of 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is NBFKATMAAOQROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-23(8-2,24-6)14-9-10-18(3)13-15-25-19-11-12-20-21(16-19)26-17-22(20,4)5/h11-13,16H,7-10,14-15,17H2,1-6H3.
What are the key properties of 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran?
6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 360.54 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-ethyl-7-methoxy-3-methylnon-2-enoxy)-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 54102125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).