2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C16H24O5 — CID 23520464

IUPAC2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCC
InChIInChI=1S/C16H24O5/c1-3-5-6-7-10-20-16(18)14-12-9-8-11(21-12)13(14)15(17)19-4-2/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyRASOETYQYICABV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.24
Rot. Bonds8

About 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 23520464) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID23520464
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCC
InChIInChI=1S/C16H24O5/c1-3-5-6-7-10-20-16(18)14-12-9-8-11(21-12)13(14)15(17)19-4-2/h8-9,11-14H,3-7,10H2,1-2H3
InChIKeyRASOETYQYICABV-UHFFFAOYSA-N
XLogP2.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 23520464) is 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCCCOC(=O)C1C2C=CC(O2)C1C(=O)OCC.
What is the InChIKey of 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is RASOETYQYICABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-5-6-7-10-20-16(18)14-12-9-8-11(21-12)13(14)15(17)19-4-2/h8-9,11-14H,3-7,10H2,1-2H3.
What are the key properties of 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-hexyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 23520464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).