6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran

C21H32O3 — CID 21485273

IUPAC6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran
SMILESCC(C)CC1(C)OC1CCC(C)CCOc1ccc2c(c1)OCC2
InChIInChI=1S/C21H32O3/c1-15(2)14-21(4)20(24-21)8-5-16(3)9-11-22-18-7-6-17-10-12-23-19(17)13-18/h6-7,13,15-16,20H,5,8-12,14H2,1-4H3
InChIKeyOMPVNCAUHGVMNS-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.01
Rot. Bonds9

About 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran

6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran (PubChem CID 21485273) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran
PubChem CID21485273
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran
SMILESCC(C)CC1(C)OC1CCC(C)CCOc1ccc2c(c1)OCC2
InChIInChI=1S/C21H32O3/c1-15(2)14-21(4)20(24-21)8-5-16(3)9-11-22-18-7-6-17-10-12-23-19(17)13-18/h6-7,13,15-16,20H,5,8-12,14H2,1-4H3
InChIKeyOMPVNCAUHGVMNS-UHFFFAOYSA-N
XLogP5.01
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran (CID 21485273) is 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran is CC(C)CC1(C)OC1CCC(C)CCOc1ccc2c(c1)OCC2.
What is the InChIKey of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran?
The InChIKey is OMPVNCAUHGVMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-15(2)14-21(4)20(24-21)8-5-16(3)9-11-22-18-7-6-17-10-12-23-19(17)13-18/h6-7,13,15-16,20H,5,8-12,14H2,1-4H3.
What are the key properties of 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran?
6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran has a molecular weight of 332.48 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-[3-methyl-3-(2-methylpropyl)oxiran-2-yl]pentoxy]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 21485273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).