tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

C21H30O3 — CID 135031507

IUPACtert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1CC23C=CC(=O)[C@@](C)(CCC(=O)OC(C)(C)C)C2CC1CC3
InChIInChI=1S/C21H30O3/c1-14-13-21-10-6-15(14)12-16(21)20(5,17(22)7-11-21)9-8-18(23)24-19(2,3)4/h7,11,15-16H,1,6,8-10,12-13H2,2-5H3/t15?,16?,20-,21?/m0/s1
InChIKeyCRQMJKYGDIVABF-CPJFGUOBSA-N
MW330.47 g/mol
LogP4.62
Rot. Bonds3

About tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate

tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (PubChem CID 135031507) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
PubChem CID135031507
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
SMILESC=C1CC23C=CC(=O)[C@@](C)(CCC(=O)OC(C)(C)C)C2CC1CC3
InChIInChI=1S/C21H30O3/c1-14-13-21-10-6-15(14)12-16(21)20(5,17(22)7-11-21)9-8-18(23)24-19(2,3)4/h7,11,15-16H,1,6,8-10,12-13H2,2-5H3/t15?,16?,20-,21?/m0/s1
InChIKeyCRQMJKYGDIVABF-CPJFGUOBSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The IUPAC name of tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate (CID 135031507) is tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate.
What is the SMILES notation for tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The canonical SMILES for tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is C=C1CC23C=CC(=O)[C@@](C)(CCC(=O)OC(C)(C)C)C2CC1CC3.
What is the InChIKey of tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
The InChIKey is CRQMJKYGDIVABF-CPJFGUOBSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-13-21-10-6-15(14)12-16(21)20(5,17(22)7-11-21)9-8-18(23)24-19(2,3)4/h7,11,15-16H,1,6,8-10,12-13H2,2-5H3/t15?,16?,20-,21?/m0/s1.
What are the key properties of tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate?
tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate has a molecular weight of 330.47 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate is sourced from PubChem (CID 135031507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).