(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

C22H30O5 — CID 141353357

IUPAC(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESO=C(COC(=O)C1CC2OC1C1C3C=CC(C3)C21)OC1CCCCCCC1
InChIInChI=1S/C22H30O5/c23-18(26-15-6-4-2-1-3-5-7-15)12-25-22(24)16-11-17-19-13-8-9-14(10-13)20(19)21(16)27-17/h8-9,13-17,19-21H,1-7,10-12H2
InChIKeySAEMXTHMSNKGDO-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.41
Rot. Bonds4

About (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate

(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (PubChem CID 141353357) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.

Molecular Properties

Compound Name(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
PubChem CID141353357
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
SMILESO=C(COC(=O)C1CC2OC1C1C3C=CC(C3)C21)OC1CCCCCCC1
InChIInChI=1S/C22H30O5/c23-18(26-15-6-4-2-1-3-5-7-15)12-25-22(24)16-11-17-19-13-8-9-14(10-13)20(19)21(16)27-17/h8-9,13-17,19-21H,1-7,10-12H2
InChIKeySAEMXTHMSNKGDO-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate with MolForge

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Related Compounds

(2-cyclooctyloxy-2-oxoethyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 141353366
1-adamantyloxymethyl 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 141353333
cycloheptyl 2-(2-aminoethoxy)acetate
CID 79464005
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405
(10-acetyloxy-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-en-9-yl) acetate
CID 139828832
dicyclohexyl pentanedioate
CID 15593941
cyclopentyl 2-cyclopentyloxyacetate
CID 118599673
cyclopentyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate;ethane
CID 157102741
[2-oxo-2-(oxolan-2-yloxy)ethyl] 7-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012001
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
[2-(1-methylcyclohexyl)oxy-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172846129
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158

Frequently Asked Questions

What is the IUPAC name of (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The IUPAC name of (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate (CID 141353357) is (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate.
What is the SMILES notation for (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The canonical SMILES for (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is O=C(COC(=O)C1CC2OC1C1C3C=CC(C3)C21)OC1CCCCCCC1.
What is the InChIKey of (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
The InChIKey is SAEMXTHMSNKGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c23-18(26-15-6-4-2-1-3-5-7-15)12-25-22(24)16-11-17-19-13-8-9-14(10-13)20(19)21(16)27-17/h8-9,13-17,19-21H,1-7,10-12H2.
What are the key properties of (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate?
(2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclooctyloxy-2-oxoethyl) 11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate is sourced from PubChem (CID 141353357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).