(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid

C23H44O5Si — CID 10670224

IUPAC(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid
SMILESCC1(C)OCC(/C=C/CC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H44O5Si/c1-22(2,3)29(6,7)28-19(14-11-9-8-10-12-17-21(24)25)15-13-16-20-18-26-23(4,5)27-20/h13,16,19-20H,8-12,14-15,17-18H2,1-7H3,(H,24,25)/b16-13+
InChIKeyMYVFMDBECYOGCJ-DTQAZKPQSA-N
MW428.69 g/mol
LogP6.29
Rot. Bonds13

About (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid

(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid (PubChem CID 10670224) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid.

Molecular Properties

Compound Name(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid
PubChem CID10670224
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Name(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid
SMILESCC1(C)OCC(/C=C/CC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C23H44O5Si/c1-22(2,3)29(6,7)28-19(14-11-9-8-10-12-17-21(24)25)15-13-16-20-18-26-23(4,5)27-20/h13,16,19-20H,8-12,14-15,17-18H2,1-7H3,(H,24,25)/b16-13+
InChIKeyMYVFMDBECYOGCJ-DTQAZKPQSA-N
XLogP6.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid?
The IUPAC name of (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid (CID 10670224) is (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid.
What is the SMILES notation for (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid?
The canonical SMILES for (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid is CC1(C)OCC(/C=C/CC(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid?
The InChIKey is MYVFMDBECYOGCJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-22(2,3)29(6,7)28-19(14-11-9-8-10-12-17-21(24)25)15-13-16-20-18-26-23(4,5)27-20/h13,16,19-20H,8-12,14-15,17-18H2,1-7H3,(H,24,25)/b16-13+.
What are the key properties of (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid?
(E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid has a molecular weight of 428.69 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-[tert-butyl(dimethyl)silyl]oxy-12-(2,2-dimethyl-1,3-dioxolan-4-yl)dodec-11-enoic acid is sourced from PubChem (CID 10670224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).