3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C41H72O12 — CID 20662817

IUPAC3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(CCOCCOCCOCC1CCC2OC2C1)(CCOCCOCCOCC1CCC2OC2C1)COCCOCCOCC1CCC2OC2C1
InChIInChI=1S/C41H72O12/c1-2-41(31-50-24-20-46-19-23-49-30-34-5-8-37-40(27-34)53-37,9-11-42-13-15-44-17-21-47-28-32-3-6-35-38(25-32)51-35)10-12-43-14-16-45-18-22-48-29-33-4-7-36-39(26-33)52-36/h32-40H,2-31H2,1H3
InChIKeyOCHQAUVTOXJRNJ-UHFFFAOYSA-N
MW757.01 g/mol
LogP5.01
Rot. Bonds33

About 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 20662817) has the molecular formula C41H72O12 and a molecular weight of 757.01 g/mol. Its IUPAC name is 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID20662817
Molecular FormulaC41H72O12
Molecular Weight757.01 g/mol
Exact Mass756.50
IUPAC Name3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(CCOCCOCCOCC1CCC2OC2C1)(CCOCCOCCOCC1CCC2OC2C1)COCCOCCOCC1CCC2OC2C1
InChIInChI=1S/C41H72O12/c1-2-41(31-50-24-20-46-19-23-49-30-34-5-8-37-40(27-34)53-37,9-11-42-13-15-44-17-21-47-28-32-3-6-35-38(25-32)51-35)10-12-43-14-16-45-18-22-48-29-33-4-7-36-39(26-33)52-36/h32-40H,2-31H2,1H3
InChIKeyOCHQAUVTOXJRNJ-UHFFFAOYSA-N
XLogP5.01
TPSA120.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.01
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 20662817) is 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CCC(CCOCCOCCOCC1CCC2OC2C1)(CCOCCOCCOCC1CCC2OC2C1)COCCOCCOCC1CCC2OC2C1.
What is the InChIKey of 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is OCHQAUVTOXJRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H72O12/c1-2-41(31-50-24-20-46-19-23-49-30-34-5-8-37-40(27-34)53-37,9-11-42-13-15-44-17-21-47-28-32-3-6-35-38(25-32)51-35)10-12-43-14-16-45-18-22-48-29-33-4-7-36-39(26-33)52-36/h32-40H,2-31H2,1H3.
What are the key properties of 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 757.01 g/mol, XLogP of 5.01, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20662817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).