4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane

C22H42O3 — CID 143374592

IUPAC4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane
SMILESCC.CC(CCOC1(C(C)C)CCC2(C)OC2C1)CCC1OC1(C)C
InChIInChI=1S/C20H36O3.C2H6/c1-14(2)20(11-10-19(6)17(13-20)23-19)21-12-9-15(3)7-8-16-18(4,5)22-16;1-2/h14-17H,7-13H2,1-6H3;1-2H3
InChIKeyPLOLLKQZYGBAAX-UHFFFAOYSA-N
MW354.58 g/mol
LogP5.75
Rot. Bonds8

About 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane

4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane (PubChem CID 143374592) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane.

Molecular Properties

Compound Name4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane
PubChem CID143374592
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Name4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane
SMILESCC.CC(CCOC1(C(C)C)CCC2(C)OC2C1)CCC1OC1(C)C
InChIInChI=1S/C20H36O3.C2H6/c1-14(2)20(11-10-19(6)17(13-20)23-19)21-12-9-15(3)7-8-16-18(4,5)22-16;1-2/h14-17H,7-13H2,1-6H3;1-2H3
InChIKeyPLOLLKQZYGBAAX-UHFFFAOYSA-N
XLogP5.75
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 55.75
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 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane?
The IUPAC name of 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane (CID 143374592) is 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane.
What is the SMILES notation for 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane?
The canonical SMILES for 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane is CC.CC(CCOC1(C(C)C)CCC2(C)OC2C1)CCC1OC1(C)C.
What is the InChIKey of 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane?
The InChIKey is PLOLLKQZYGBAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3.C2H6/c1-14(2)20(11-10-19(6)17(13-20)23-19)21-12-9-15(3)7-8-16-18(4,5)22-16;1-2/h14-17H,7-13H2,1-6H3;1-2H3.
What are the key properties of 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane?
4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane has a molecular weight of 354.58 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-dimethyloxiran-2-yl)-3-methylpentoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[4.1.0]heptane;ethane is sourced from PubChem (CID 143374592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).