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

C13H18O5 — CID 14917437

IUPACmethyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCCCCOC1CC2C=CC1(C(=O)OC)C(=O)O2
InChIInChI=1S/C13H18O5/c1-3-4-7-17-10-8-9-5-6-13(10,11(14)16-2)12(15)18-9/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyRQPJVWNRKWENTI-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.22
Rot. Bonds5

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

methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 14917437) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID14917437
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCCCCOC1CC2C=CC1(C(=O)OC)C(=O)O2
InChIInChI=1S/C13H18O5/c1-3-4-7-17-10-8-9-5-6-13(10,11(14)16-2)12(15)18-9/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyRQPJVWNRKWENTI-UHFFFAOYSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate with MolForge

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Related Compounds

Methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14919543
Methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85353981
Methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate
CID 162415665
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
Methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85313016
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 134887339
prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 134900832
diethyl 2-[(1S,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 134963877
methyl (1R,4S,5S,8S)-8-(methoxymethyl)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265817
methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265907
methyl (1S,4R,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
CID 139265908

Frequently Asked Questions

What is the IUPAC name of methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 14917437) is methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is CCCCOC1CC2C=CC1(C(=O)OC)C(=O)O2.
What is the InChIKey of methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is RQPJVWNRKWENTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-4-7-17-10-8-9-5-6-13(10,11(14)16-2)12(15)18-9/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 14917437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).