cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate

C22H28O4 — CID 172694859

IUPACcyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESO=C(CC1CC2C(=O)C1C1C3C=CC(C3=O)C21)OC1CCCCCCC1
InChIInChI=1S/C22H28O4/c23-17(26-13-6-4-2-1-3-5-7-13)11-12-10-16-19-14-8-9-15(21(14)24)20(19)18(12)22(16)25/h8-9,12-16,18-20H,1-7,10-11H2
InChIKeyCEKOONOLARZLEA-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.48
Rot. Bonds3

About cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate

cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (PubChem CID 172694859) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.

Molecular Properties

Compound Namecyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
PubChem CID172694859
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Namecyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESO=C(CC1CC2C(=O)C1C1C3C=CC(C3=O)C21)OC1CCCCCCC1
InChIInChI=1S/C22H28O4/c23-17(26-13-6-4-2-1-3-5-7-13)11-12-10-16-19-14-8-9-15(21(14)24)20(19)18(12)22(16)25/h8-9,12-16,18-20H,1-7,10-11H2
InChIKeyCEKOONOLARZLEA-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate with MolForge

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Related Compounds

2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172803468
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498
cyclohexyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98555144
cyclohexyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98555145
cyclohexyl 2-[(2-cyclohexyloxy-2-oxoethyl)disulfanyl]acetate
CID 154117356
cyclopentyl 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172771457
dicyclohexyl pentanedioate
CID 15593941
cyclohexyl 2-(3-amino-1,2,4-triazol-1-yl)acetate
CID 61310807
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
cyclohexyl propanoate;dihydrochloride
CID 172803130
tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158

Frequently Asked Questions

What is the IUPAC name of cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The IUPAC name of cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (CID 172694859) is cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.
What is the SMILES notation for cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The canonical SMILES for cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is O=C(CC1CC2C(=O)C1C1C3C=CC(C3=O)C21)OC1CCCCCCC1.
What is the InChIKey of cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The InChIKey is CEKOONOLARZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c23-17(26-13-6-4-2-1-3-5-7-13)11-12-10-16-19-14-8-9-15(21(14)24)20(19)18(12)22(16)25/h8-9,12-16,18-20H,1-7,10-11H2.
What are the key properties of cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate has a molecular weight of 356.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is sourced from PubChem (CID 172694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).