3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C12H20O4 — CID 20662815

IUPAC3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOCCCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C12H20O4/c1-2-14-6-3-7-15-12(13)9-4-5-10-11(8-9)16-10/h9-11H,2-8H2,1H3
InChIKeySMGLWBZJPBBBRR-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.52
Rot. Bonds6

About 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 20662815) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID20662815
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOCCCOC(=O)C1CCC2OC2C1
InChIInChI=1S/C12H20O4/c1-2-14-6-3-7-15-12(13)9-4-5-10-11(8-9)16-10/h9-11H,2-8H2,1H3
InChIKeySMGLWBZJPBBBRR-UHFFFAOYSA-N
XLogP1.52
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
7-Oxabicyclo(4.1.0)heptane-3,5-dicarboxylic acid, didecyl ester
CID 3056567
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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 20662815) is 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCOCCCOC(=O)C1CCC2OC2C1.
What is the InChIKey of 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is SMGLWBZJPBBBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-14-6-3-7-15-12(13)9-4-5-10-11(8-9)16-10/h9-11H,2-8H2,1H3.
What are the key properties of 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 20662815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).