methyl 3-oxo-2-trityloxyiminooctadecanoate

C38H49NO4 — CID 85351917

IUPACmethyl 3-oxo-2-trityloxyiminooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C38H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-35(40)36(37(41)42-2)39-43-38(32-25-18-15-19-26-32,33-27-20-16-21-28-33)34-29-22-17-23-30-34/h15-23,25-30H,3-14,24,31H2,1-2H3
InChIKeyHBYQDEWUNCGZGB-UHFFFAOYSA-N
MW583.81 g/mol
LogP9.57
Rot. Bonds21

About methyl 3-oxo-2-trityloxyiminooctadecanoate

methyl 3-oxo-2-trityloxyiminooctadecanoate (PubChem CID 85351917) has the molecular formula C38H49NO4 and a molecular weight of 583.81 g/mol. Its IUPAC name is methyl 3-oxo-2-trityloxyiminooctadecanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-trityloxyiminooctadecanoate
PubChem CID85351917
Molecular FormulaC38H49NO4
Molecular Weight583.81 g/mol
Exact Mass583.37
IUPAC Namemethyl 3-oxo-2-trityloxyiminooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C38H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-35(40)36(37(41)42-2)39-43-38(32-25-18-15-19-26-32,33-27-20-16-21-28-33)34-29-22-17-23-30-34/h15-23,25-30H,3-14,24,31H2,1-2H3
InChIKeyHBYQDEWUNCGZGB-UHFFFAOYSA-N
XLogP9.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.81
LogP ≤ 59.57
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 methyl 3-oxo-2-trityloxyiminooctadecanoate?
The IUPAC name of methyl 3-oxo-2-trityloxyiminooctadecanoate (CID 85351917) is methyl 3-oxo-2-trityloxyiminooctadecanoate.
What is the SMILES notation for methyl 3-oxo-2-trityloxyiminooctadecanoate?
The canonical SMILES for methyl 3-oxo-2-trityloxyiminooctadecanoate is CCCCCCCCCCCCCCCC(=O)C(=NOC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-trityloxyiminooctadecanoate?
The InChIKey is HBYQDEWUNCGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-24-31-35(40)36(37(41)42-2)39-43-38(32-25-18-15-19-26-32,33-27-20-16-21-28-33)34-29-22-17-23-30-34/h15-23,25-30H,3-14,24,31H2,1-2H3.
What are the key properties of methyl 3-oxo-2-trityloxyiminooctadecanoate?
methyl 3-oxo-2-trityloxyiminooctadecanoate has a molecular weight of 583.81 g/mol, XLogP of 9.57, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-trityloxyiminooctadecanoate is sourced from PubChem (CID 85351917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).