6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran

C22H32O3 — CID 88821471

IUPAC6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran
SMILESCCC(=CCOc1ccc2c(c1)OC(C)(C)C2)CCC1OC1(C)CC
InChIInChI=1S/C22H32O3/c1-6-16(8-11-20-22(5,7-2)25-20)12-13-23-18-10-9-17-15-21(3,4)24-19(17)14-18/h9-10,12,14,20H,6-8,11,13,15H2,1-5H3
InChIKeyXWUHYKUNMJMMEM-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.46
Rot. Bonds8

About 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran

6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 88821471) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran
PubChem CID88821471
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Name6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran
SMILESCCC(=CCOc1ccc2c(c1)OC(C)(C)C2)CCC1OC1(C)CC
InChIInChI=1S/C22H32O3/c1-6-16(8-11-20-22(5,7-2)25-20)12-13-23-18-10-9-17-15-21(3,4)24-19(17)14-18/h9-10,12,14,20H,6-8,11,13,15H2,1-5H3
InChIKeyXWUHYKUNMJMMEM-UHFFFAOYSA-N
XLogP5.46
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran (CID 88821471) is 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran is CCC(=CCOc1ccc2c(c1)OC(C)(C)C2)CCC1OC1(C)CC.
What is the InChIKey of 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is XWUHYKUNMJMMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-16(8-11-20-22(5,7-2)25-20)12-13-23-18-10-9-17-15-21(3,4)24-19(17)14-18/h9-10,12,14,20H,6-8,11,13,15H2,1-5H3.
What are the key properties of 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran?
6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 344.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 88821471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).