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

C18H30O5 — CID 59698374

IUPAC3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESC(COCC1CCC2OC2C1)OCCOCC1CCC2OC2C1
InChIInChI=1S/C18H30O5/c1-3-15-17(22-15)9-13(1)11-20-7-5-19-6-8-21-12-14-2-4-16-18(10-14)23-16/h13-18H,1-12H2
InChIKeyXTGBSVHSTWZTRL-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.17
Rot. Bonds10

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

3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59698374) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID59698374
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESC(COCC1CCC2OC2C1)OCCOCC1CCC2OC2C1
InChIInChI=1S/C18H30O5/c1-3-15-17(22-15)9-13(1)11-20-7-5-19-6-8-21-12-14-2-4-16-18(10-14)23-16/h13-18H,1-12H2
InChIKeyXTGBSVHSTWZTRL-UHFFFAOYSA-N
XLogP2.17
TPSA52.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.17
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'}

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Related Compounds

Ethyleneoxy 3,4-epoxycyclohexane
CID 129774595
7-Oxabicyclo(4.1.0)heptane, 3-((oxiranylmethoxy)methyl)-
CID 13209911
4,4'-(Oxybis(methylene))bis(7-oxabicyclo(4.1.0)heptane)
CID 22381519
3-[[1,1,2,2,3,3,4,4-Octafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58895073
3-[[1,1,2,2,4,4-Hexafluoro-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 88972121
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
Bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) oxalate
CID 15333520
3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxymethoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 19420015
3-[2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 19420016
3,3'-[Oxybis(methylene)]bis(6-methyl-7-oxabicyclo[4.1.0]heptane)
CID 20158130
2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyloxy)ethyl 7-oxabicyclo[4.1.0]heptan-3-ylmethyl carbonate
CID 20196293

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 59698374) is 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is C(COCC1CCC2OC2C1)OCCOCC1CCC2OC2C1.
What is the InChIKey of 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XTGBSVHSTWZTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-3-15-17(22-15)9-13(1)11-20-7-5-19-6-8-21-12-14-2-4-16-18(10-14)23-16/h13-18H,1-12H2.
What are the key properties of 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 326.43 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59698374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).