methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate

C15H20O3 — CID 139891347

IUPACmethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
SMILESCOC(=O)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O3/c1-17-15(16)18-7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-7H2,1H3
InChIKeyMTQKQIUDQXZRRJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.86
Rot. Bonds2

About methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate

methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate (PubChem CID 139891347) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate.

Molecular Properties

Compound Namemethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
PubChem CID139891347
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
SMILESCOC(=O)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C15H20O3/c1-17-15(16)18-7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-7H2,1H3
InChIKeyMTQKQIUDQXZRRJ-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
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

ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328
methyl (9-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl carbonate
CID 156801086
methyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826
9-[(2-methylpropan-2-yl)oxymethyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139797174
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;tetracyclo[6.2.1.13,6.02,7]dodeca-4,9-diene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 158001966
4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl phosphite
CID 21125075
9-(2-cyclohexylethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-(cyclohexylmethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene;9-cyclohexyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene;4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl acetate
CID 160579123
butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807389
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
9-(1-butoxyethoxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891389

Frequently Asked Questions

What is the IUPAC name of methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
The IUPAC name of methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate (CID 139891347) is methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate.
What is the SMILES notation for methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
The canonical SMILES for methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate is COC(=O)OCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
The InChIKey is MTQKQIUDQXZRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-17-15(16)18-7-11-5-10-6-12(11)14-9-3-2-8(4-9)13(10)14/h2-3,8-14H,4-7H2,1H3.
What are the key properties of methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate has a molecular weight of 248.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate is sourced from PubChem (CID 139891347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).