tert-butyl 3-oxo-2-trityloxyiminooctadecanoate

C41H55NO4 — CID 139747253

IUPACtert-butyl 3-oxo-2-trityloxyiminooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-37(43)38(39(44)45-40(2,3)4)42-46-41(34-27-20-17-21-28-34,35-29-22-18-23-30-35)36-31-24-19-25-32-36/h17-25,27-32H,5-16,26,33H2,1-4H3
InChIKeyUWDSDIRKOBIULT-UHFFFAOYSA-N
MW625.89 g/mol
LogP10.74
Rot. Bonds21

About tert-butyl 3-oxo-2-trityloxyiminooctadecanoate

tert-butyl 3-oxo-2-trityloxyiminooctadecanoate (PubChem CID 139747253) has the molecular formula C41H55NO4 and a molecular weight of 625.89 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-trityloxyiminooctadecanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-trityloxyiminooctadecanoate
PubChem CID139747253
Molecular FormulaC41H55NO4
Molecular Weight625.89 g/mol
Exact Mass625.41
IUPAC Nametert-butyl 3-oxo-2-trityloxyiminooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-37(43)38(39(44)45-40(2,3)4)42-46-41(34-27-20-17-21-28-34,35-29-22-18-23-30-35)36-31-24-19-25-32-36/h17-25,27-32H,5-16,26,33H2,1-4H3
InChIKeyUWDSDIRKOBIULT-UHFFFAOYSA-N
XLogP10.74
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.89
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-trityloxyiminooctadecanoate?
The IUPAC name of tert-butyl 3-oxo-2-trityloxyiminooctadecanoate (CID 139747253) is tert-butyl 3-oxo-2-trityloxyiminooctadecanoate.
What is the SMILES notation for tert-butyl 3-oxo-2-trityloxyiminooctadecanoate?
The canonical SMILES for tert-butyl 3-oxo-2-trityloxyiminooctadecanoate is CCCCCCCCCCCCCCCC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-oxo-2-trityloxyiminooctadecanoate?
The InChIKey is UWDSDIRKOBIULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-26-33-37(43)38(39(44)45-40(2,3)4)42-46-41(34-27-20-17-21-28-34,35-29-22-18-23-30-35)36-31-24-19-25-32-36/h17-25,27-32H,5-16,26,33H2,1-4H3.
What are the key properties of tert-butyl 3-oxo-2-trityloxyiminooctadecanoate?
tert-butyl 3-oxo-2-trityloxyiminooctadecanoate has a molecular weight of 625.89 g/mol, XLogP of 10.74, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-trityloxyiminooctadecanoate is sourced from PubChem (CID 139747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).