(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate

C15H20O3 — CID 139994166

IUPAC(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
SMILESCC(=O)OOC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O3/c1-8(16)17-18-15(2)7-11-6-12(15)14-10-4-3-9(5-10)13(11)14/h3-4,9-14H,5-7H2,1-2H3
InChIKeyJOGUYYSERSPQSB-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.72
Rot. Bonds2

About (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate

(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate (PubChem CID 139994166) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate.

Molecular Properties

Compound Name(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
PubChem CID139994166
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
SMILESCC(=O)OOC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O3/c1-8(16)17-18-15(2)7-11-6-12(15)14-10-4-3-9(5-10)13(11)14/h3-4,9-14H,5-7H2,1-2H3
InChIKeyJOGUYYSERSPQSB-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
CID 139797200
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807429
9-methyl-9-phenylmethoxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139969688
tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139805801
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-morpholin-4-ylmethanone
CID 171770551
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
CID 139750555
9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891367

Frequently Asked Questions

What is the IUPAC name of (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate?
The IUPAC name of (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate (CID 139994166) is (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate.
What is the SMILES notation for (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate?
The canonical SMILES for (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate is CC(=O)OOC1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate?
The InChIKey is JOGUYYSERSPQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-8(16)17-18-15(2)7-11-6-12(15)14-10-4-3-9(5-10)13(11)14/h3-4,9-14H,5-7H2,1-2H3.
What are the key properties of (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate?
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate has a molecular weight of 248.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate is sourced from PubChem (CID 139994166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).