4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane

C17H32O2 — CID 59735539

IUPAC4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COC(C)C1CCC2(C)OC2C1
InChIInChI=1S/C17H32O2/c1-5-7-8-14(6-2)12-18-13(3)15-9-10-17(4)16(11-15)19-17/h13-16H,5-12H2,1-4H3
InChIKeyYCSSYCVASWQQBQ-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.57
Rot. Bonds8

About 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane

4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 59735539) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID59735539
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COC(C)C1CCC2(C)OC2C1
InChIInChI=1S/C17H32O2/c1-5-7-8-14(6-2)12-18-13(3)15-9-10-17(4)16(11-15)19-17/h13-16H,5-12H2,1-4H3
InChIKeyYCSSYCVASWQQBQ-UHFFFAOYSA-N
XLogP4.57
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 59735539) is 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane is CCCCC(CC)COC(C)C1CCC2(C)OC2C1.
What is the InChIKey of 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YCSSYCVASWQQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-5-7-8-14(6-2)12-18-13(3)15-9-10-17(4)16(11-15)19-17/h13-16H,5-12H2,1-4H3.
What are the key properties of 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane?
4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 268.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-ethylhexoxy)ethyl]-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59735539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).