tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

C20H30O2 — CID 139807429

IUPACtert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H30O2/c1-19(2,3)22-16(21)7-8-20(4)11-14-10-15(20)18-13-6-5-12(9-13)17(14)18/h5-6,12-15,17-18H,7-11H2,1-4H3
InChIKeySDNCWDUTXZBXFN-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate

tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (PubChem CID 139807429) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
PubChem CID139807429
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Nametert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
SMILESCC(C)(C)OC(=O)CCC1(C)CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C20H30O2/c1-19(2,3)22-16(21)7-8-20(4)11-14-10-15(20)18-13-6-5-12(9-13)17(14)18/h5-6,12-15,17-18H,7-11H2,1-4H3
InChIKeySDNCWDUTXZBXFN-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
phenyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807422
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 23593422
tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139805801
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
methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
tert-butyl 3-[oxido(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)amino]oxypropanoate
CID 163441730
ethyl (6S)-4-aminotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 163831098
9-(1-cyclohexyloxyethoxymethyl)-9-methyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139891372
(tert-butyl-chloro-phenylsilyl) 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 140513953
tert-butyl 3-(1-ethylcyclopropyl)propanoate
CID 166027705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The IUPAC name of tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate (CID 139807429) is tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate.
What is the SMILES notation for tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The canonical SMILES for tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is CC(C)(C)OC(=O)CCC1(C)CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
The InChIKey is SDNCWDUTXZBXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-19(2,3)22-16(21)7-8-20(4)11-14-10-15(20)18-13-6-5-12(9-13)17(14)18/h5-6,12-15,17-18H,7-11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate?
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate has a molecular weight of 302.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate is sourced from PubChem (CID 139807429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).