cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H24O4 — CID 175973733

IUPACcyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)OCOC1CCCCCCC1)C2
InChIInChI=1S/C17H24O4/c18-16-12-8-9-14(16)15(10-12)17(19)21-11-20-13-6-4-2-1-3-5-7-13/h8-9,12-15H,1-7,10-11H2
InChIKeyGYZBWELSQRQWIJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.01
Rot. Bonds4

About cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 175973733) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namecyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID175973733
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namecyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C1C2C=CC1C(C(=O)OCOC1CCCCCCC1)C2
InChIInChI=1S/C17H24O4/c18-16-12-8-9-14(16)15(10-12)17(19)21-11-20-13-6-4-2-1-3-5-7-13/h8-9,12-15H,1-7,10-11H2
InChIKeyGYZBWELSQRQWIJ-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 175973733) is cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C1C2C=CC1C(C(=O)OCOC1CCCCCCC1)C2.
What is the InChIKey of cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GYZBWELSQRQWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c18-16-12-8-9-14(16)15(10-12)17(19)21-11-20-13-6-4-2-1-3-5-7-13/h8-9,12-15H,1-7,10-11H2.
What are the key properties of cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyloxymethyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 175973733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).