3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C19H24O4 — CID 172704237

IUPAC3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC(C)(CC)OC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C19H24O4/c1-4-19(3,5-2)23-18(22)12-8-11-13-9-6-7-10(16(9)20)14(13)15(12)17(11)21/h6-7,9-15H,4-5,8H2,1-3H3
InChIKeyDJEQIMFEEIEEDU-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.56
Rot. Bonds4

About 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 172704237) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID172704237
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCCC(C)(CC)OC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21
InChIInChI=1S/C19H24O4/c1-4-19(3,5-2)23-18(22)12-8-11-13-9-6-7-10(16(9)20)14(13)15(12)17(11)21/h6-7,9-15H,4-5,8H2,1-3H3
InChIKeyDJEQIMFEEIEEDU-UHFFFAOYSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.56
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 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Related Compounds

[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-bicyclo[2.2.1]heptanyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172713537
2-adamantyloxymethyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172801801
phenyl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172700791
(3,4-dimethylphenyl) 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172854705
[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172746473
2-cyclopentylpropan-2-yl 2-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 172803468
9-butyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172773786
9-(2-methylphenoxy)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene-11,12-dione
CID 172699559
3-methylheptan-3-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 155012053
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172740892
(1-methylcyclopentyl) 3-(11,12-dioxo-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)benzoate
CID 172765833

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 172704237) is 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CCC(C)(CC)OC(=O)C1CC2C(=O)C1C1C3C=CC(C3=O)C21.
What is the InChIKey of 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is DJEQIMFEEIEEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-19(3,5-2)23-18(22)12-8-11-13-9-6-7-10(16(9)20)14(13)15(12)17(11)21/h6-7,9-15H,4-5,8H2,1-3H3.
What are the key properties of 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 172704237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).