2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C13H22O5 — CID 3477346

IUPAC2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOCCOCCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C13H22O5/c1-2-15-5-6-16-7-8-17-13(14)10-3-4-11-12(9-10)18-11/h10-12H,2-9H2,1H3
InChIKeyFTEHYFJXHGHUDD-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.15
Rot. Bonds8

About 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 3477346) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID3477346
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOCCOCCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C13H22O5/c1-2-15-5-6-16-7-8-17-13(14)10-3-4-11-12(9-10)18-11/h10-12H,2-9H2,1H3
InChIKeyFTEHYFJXHGHUDD-UHFFFAOYSA-N
XLogP1.15
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.15
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

UT-632
CID 16949
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, 2-ethylhexyl ester
CID 112475
7-Oxabicyclo[4.1.0]heptane-3-carboxylic acid, methyl ester
CID 12770164
Bis(2-ethylhexyl)-4,5-epoxycyclohexane-1,2-dicarboxylate
CID 202332
Bis(8-methylnonyl) 7-oxabicyclo(4.1.0)heptane-3,4-dicarboxylate
CID 198054
Didecyl 4,5-epoxycyclohexane-1,2-dicarboxylate
CID 121494068
Bis(oxiran-2-ylmethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 13209908
Dimethyl 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 304407
7-Oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 12625626
[6-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)-6-oxohexyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15476357
4-Methyl-7-oxabicyclo(4.1.0)heptane-3-carboxylic acid
CID 18188382
Methyl 3,4-epoxy-4-methylcyclohexanecarboxylate
CID 21251770

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 3477346) is 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCOCCOCCOC(=O)C1CCC2OC2C1.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FTEHYFJXHGHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-15-5-6-16-7-8-17-13(14)10-3-4-11-12(9-10)18-11/h10-12H,2-9H2,1H3.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 3477346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).