methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C15H20O5 — CID 85313016

IUPACmethyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1OC1CCCCC1)OC2=O
InChIInChI=1S/C15H20O5/c1-18-13(16)15-8-7-11(20-14(15)17)9-12(15)19-10-5-3-2-4-6-10/h7-8,10-12H,2-6,9H2,1H3
InChIKeyBLRAGTKFDRQRJQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.75
Rot. Bonds3

About methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 85313016) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID85313016
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1OC1CCCCC1)OC2=O
InChIInChI=1S/C15H20O5/c1-18-13(16)15-8-7-11(20-14(15)17)9-12(15)19-10-5-3-2-4-6-10/h7-8,10-12H,2-6,9H2,1H3
InChIKeyBLRAGTKFDRQRJQ-UHFFFAOYSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 85313016) is methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is COC(=O)C12C=CC(CC1OC1CCCCC1)OC2=O.
What is the InChIKey of methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is BLRAGTKFDRQRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-18-13(16)15-8-7-11(20-14(15)17)9-12(15)19-10-5-3-2-4-6-10/h7-8,10-12H,2-6,9H2,1H3.
What are the key properties of methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 85313016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).