4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C22H40O4 — CID 143374574

IUPAC4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCOCC(C)CCOC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1
InChIInChI=1S/C22H40O4/c1-7-23-15-16(2)10-13-24-21(5,12-9-18-20(3,4)25-18)17-8-11-22(6)19(14-17)26-22/h16-19H,7-15H2,1-6H3
InChIKeyCDKZGONBDYXGAS-UHFFFAOYSA-N
MW368.56 g/mol
LogP4.74
Rot. Bonds11

About 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane

4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 143374574) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID143374574
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCOCC(C)CCOC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1
InChIInChI=1S/C22H40O4/c1-7-23-15-16(2)10-13-24-21(5,12-9-18-20(3,4)25-18)17-8-11-22(6)19(14-17)26-22/h16-19H,7-15H2,1-6H3
InChIKeyCDKZGONBDYXGAS-UHFFFAOYSA-N
XLogP4.74
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 143374574) is 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CCOCC(C)CCOC(C)(CCC1OC1(C)C)C1CCC2(C)OC2C1.
What is the InChIKey of 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is CDKZGONBDYXGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-7-23-15-16(2)10-13-24-21(5,12-9-18-20(3,4)25-18)17-8-11-22(6)19(14-17)26-22/h16-19H,7-15H2,1-6H3.
What are the key properties of 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 368.56 g/mol, XLogP of 4.74, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dimethyloxiran-2-yl)-2-(4-ethoxy-3-methylbutoxy)butan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).