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

C16H22O3 — CID 139891328

IUPACethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
SMILESCCOC(=O)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O3/c1-2-18-16(17)19-8-12-6-11-7-13(12)15-10-4-3-9(5-10)14(11)15/h3-4,9-15H,2,5-8H2,1H3
InChIKeyTVYGWENBYHTEFP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.25
Rot. Bonds3

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

ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate (PubChem CID 139891328) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate.

Molecular Properties

Compound Nameethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
PubChem CID139891328
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
SMILESCCOC(=O)OCC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C16H22O3/c1-2-18-16(17)19-8-12-6-11-7-13(12)15-10-4-3-9(5-10)14(11)15/h3-4,9-15H,2,5-8H2,1H3
InChIKeyTVYGWENBYHTEFP-UHFFFAOYSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.25
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

methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
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 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 86585297
butyl 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807389
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
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
(5-hydroxy-5-methylheptyl) 3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 23517409
4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl phosphite
CID 21125075
2-bicyclo[2.2.1]hept-5-enylmethyl ethyl carbonate;2-bicyclo[2.2.1]hept-5-enylmethyl methyl carbonate
CID 162125941
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
methyl (9-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl carbonate
CID 156801086

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
The IUPAC name of ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate (CID 139891328) is ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate.
What is the SMILES notation for ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
The canonical SMILES for ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate is CCOC(=O)OCC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
The InChIKey is TVYGWENBYHTEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-18-16(17)19-8-12-6-11-7-13(12)15-10-4-3-9(5-10)14(11)15/h3-4,9-15H,2,5-8H2,1H3.
What are the key properties of ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate?
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate has a molecular weight of 262.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate is sourced from PubChem (CID 139891328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).