tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate

C23H32O3 — CID 139797200

IUPACtert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
SMILESCC(C)(C)OC(=O)OC1(C)CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C23H32O3/c1-22(2,3)25-21(24)26-23(4)10-13-8-16(23)20-15-9-14(19(13)20)17-11-5-6-12(7-11)18(15)17/h5-6,11-20H,7-10H2,1-4H3
InChIKeyRQLCPVCQBIVSQH-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.06
Rot. Bonds1

About tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate

tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate (PubChem CID 139797200) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
PubChem CID139797200
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Nametert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate
SMILESCC(C)(C)OC(=O)OC1(C)CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21
InChIInChI=1S/C23H32O3/c1-22(2,3)25-21(24)26-23(4)10-13-8-16(23)20-15-9-14(19(13)20)17-11-5-6-12(7-11)18(15)17/h5-6,11-20H,7-10H2,1-4H3
InChIKeyRQLCPVCQBIVSQH-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.06
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'}

Analyze tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate with MolForge

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Related Compounds

methyl (4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) carbonate
CID 139891341
tert-butyl 4-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139805801
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166
tert-butyl 2-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)acetate
CID 139807438
methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 146653346
tert-butyl 3-(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propanoate
CID 139807429
methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
CID 139797081
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
methyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139797199
[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 (2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl) carbonate
CID 22619006
[16-[(2-methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] methanesulfonate
CID 139829032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate?
The IUPAC name of tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate (CID 139797200) is tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate.
What is the SMILES notation for tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate?
The canonical SMILES for tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate is CC(C)(C)OC(=O)OC1(C)CC2CC1C1C3CC(C4C5C=CC(C5)C34)C21.
What is the InChIKey of tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate?
The InChIKey is RQLCPVCQBIVSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O3/c1-22(2,3)25-21(24)26-23(4)10-13-8-16(23)20-15-9-14(19(13)20)17-11-5-6-12(7-11)18(15)17/h5-6,11-20H,7-10H2,1-4H3.
What are the key properties of tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate?
tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate has a molecular weight of 356.51 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-methyl-4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl) carbonate is sourced from PubChem (CID 139797200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).