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

C15H20O3 — CID 139891341

IUPACmethyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
SMILESCOC(=O)OC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O3/c1-15(18-14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3
InChIKeyWSSVCVBZPLXPDQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.01
Rot. Bonds1

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

methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate (PubChem CID 139891341) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate.

Molecular Properties

Compound Namemethyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
PubChem CID139891341
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
SMILESCOC(=O)OC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O3/c1-15(18-14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3
InChIKeyWSSVCVBZPLXPDQ-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.01
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'}

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Related Compounds

(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166
tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
CID 139797200
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
9-(1-butoxyethoxy)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891367
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
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098
dipropyl tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4,4-dicarboxylate
CID 139750555
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807429
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-morpholin-4-ylmethanone
CID 171770551

Frequently Asked Questions

What is the IUPAC name of methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate?
The IUPAC name of methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate (CID 139891341) is methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate.
What is the SMILES notation for methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate?
The canonical SMILES for methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate is COC(=O)OC1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate?
The InChIKey is WSSVCVBZPLXPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(18-14(16)17-2)7-10-6-11(15)13-9-4-3-8(5-9)12(10)13/h3-4,8-13H,5-7H2,1-2H3.
What are the key properties of methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate?
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate has a molecular weight of 248.32 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate is sourced from PubChem (CID 139891341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).