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

C22H28O4 — CID 172803468

IUPAC2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESCC(C)(OC(=O)CC1CC2C(=O)C1C1C3C=CC(C3=O)C21)C1CCCC1
InChIInChI=1S/C22H28O4/c1-22(2,12-5-3-4-6-12)26-16(23)10-11-9-15-18-13-7-8-14(20(13)24)19(18)17(11)21(15)25/h7-8,11-15,17-19H,3-6,9-10H2,1-2H3
InChIKeyREKYUSJITWVNQR-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.34
Rot. Bonds4

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

2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (PubChem CID 172803468) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.

Molecular Properties

Compound Name2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
PubChem CID172803468
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
SMILESCC(C)(OC(=O)CC1CC2C(=O)C1C1C3C=CC(C3=O)C21)C1CCCC1
InChIInChI=1S/C22H28O4/c1-22(2,12-5-3-4-6-12)26-16(23)10-11-9-15-18-13-7-8-14(20(13)24)19(18)17(11)21(15)25/h7-8,11-15,17-19H,3-6,9-10H2,1-2H3
InChIKeyREKYUSJITWVNQR-UHFFFAOYSA-N
XLogP3.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.34
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'}

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Related Compounds

cyclooctyl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172694859
2-cyclopentylpropan-2-yl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 172716812
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172699559
2-cycloheptylpropan-2-yl 2-oxopyrrolidine-1-carboxylate
CID 123751962
2-cyclohexylpropan-2-yl hydroxy carbonate
CID 23207841
2-cyclohexylpropan-2-yl piperidine-1-carboxylate
CID 59148790
[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 130305136
[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172746473
2-[4-[2-(2-sulfanylacetyl)oxypropan-2-yl]cyclohexyl]propan-2-yl 2-sulfanylacetate
CID 58944345
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172844405

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The IUPAC name of 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate (CID 172803468) is 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate.
What is the SMILES notation for 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The canonical SMILES for 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is CC(C)(OC(=O)CC1CC2C(=O)C1C1C3C=CC(C3=O)C21)C1CCCC1.
What is the InChIKey of 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
The InChIKey is REKYUSJITWVNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-22(2,12-5-3-4-6-12)26-16(23)10-11-9-15-18-13-7-8-14(20(13)24)19(18)17(11)21(15)25/h7-8,11-15,17-19H,3-6,9-10H2,1-2H3.
What are the key properties of 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate?
2-cyclopentylpropan-2-yl 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 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate is sourced from PubChem (CID 172803468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).