3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C20H34O5 — CID 20533676

IUPAC3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C
InChIInChI=1S/C20H34O5/c1-13-7-17-19(24-17)9-15(13)11-22-5-3-21-4-6-23-12-16-10-20-18(25-20)8-14(16)2/h13-20H,3-12H2,1-2H3
InChIKeyPEITWJSZMVVFCQ-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.66
Rot. Bonds10

About 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 20533676) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID20533676
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C
InChIInChI=1S/C20H34O5/c1-13-7-17-19(24-17)9-15(13)11-22-5-3-21-4-6-23-12-16-10-20-18(25-20)8-14(16)2/h13-20H,3-12H2,1-2H3
InChIKeyPEITWJSZMVVFCQ-UHFFFAOYSA-N
XLogP2.66
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

4,4'-(Oxybis(methylene))bis(7-oxabicyclo(4.1.0)heptane)
CID 22381519
3-Methyl-4-[(7-oxabicyclo[4.1.0]hept-3-ylmethoxy)methyl]-7-oxabicyclo[4.1.0]heptane
CID 235377
3-[2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 13627563
3-[2,11-Dimethyl-10-(7-oxabicyclo[4.1.0]heptan-3-yl)dodecan-3-yl]-7-oxabicyclo[4.1.0]heptane
CID 17974293
3-[2,7-Dimethyl-6-(7-oxabicyclo[4.1.0]heptan-3-yl)octan-3-yl]-7-oxabicyclo[4.1.0]heptane
CID 17974295
Bis(3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane);hydrate
CID 20533675
3-[2-[2,2-Bis[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]butoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 20662816
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
2-[2-[2-Hydroxy-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethoxy]-3-propoxypropoxy]-1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethanol
CID 20743144
Bis[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] carbonate
CID 21422023
3,3'-[Butane-1,4-diylbis(oxymethylene)]bis(7-oxabicyclo[4.1.0]heptane)
CID 21422024
3-Methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21422025

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 20533676) is 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CC1CC2OC2CC1COCCOCCOCC1CC2OC2CC1C.
What is the InChIKey of 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PEITWJSZMVVFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-13-7-17-19(24-17)9-15(13)11-22-5-3-21-4-6-23-12-16-10-20-18(25-20)8-14(16)2/h13-20H,3-12H2,1-2H3.
What are the key properties of 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 354.49 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20533676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).