(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one

C43H63NO3Si — CID 11136135

IUPAC(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)/C(CO[Si](C)(C)C(C)(C)C)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H63NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(45)40(36-46-48(5,6)42(2,3)4)44-47-43(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34H,7-18,28,35-36H2,1-6H3/b44-40+
InChIKeyMCVGSXILPGKPSA-NECFUIDXSA-N
MW670.07 g/mol
LogP12.42
Rot. Bonds23

About (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one

(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one (PubChem CID 11136135) has the molecular formula C43H63NO3Si and a molecular weight of 670.07 g/mol. Its IUPAC name is (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one.

Molecular Properties

Compound Name(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
PubChem CID11136135
Molecular FormulaC43H63NO3Si
Molecular Weight670.07 g/mol
Exact Mass669.46
IUPAC Name(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one
SMILESCCCCCCCCCCCCCCCC(=O)/C(CO[Si](C)(C)C(C)(C)C)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H63NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(45)40(36-46-48(5,6)42(2,3)4)44-47-43(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34H,7-18,28,35-36H2,1-6H3/b44-40+
InChIKeyMCVGSXILPGKPSA-NECFUIDXSA-N
XLogP12.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.07
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The IUPAC name of (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one (CID 11136135) is (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one.
What is the SMILES notation for (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The canonical SMILES for (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one is CCCCCCCCCCCCCCCC(=O)/C(CO[Si](C)(C)C(C)(C)C)=N/OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
The InChIKey is MCVGSXILPGKPSA-NECFUIDXSA-N. The full InChI is InChI=1S/C43H63NO3Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-28-35-41(45)40(36-46-48(5,6)42(2,3)4)44-47-43(37-29-22-19-23-30-37,38-31-24-20-25-32-38)39-33-26-21-27-34-39/h19-27,29-34H,7-18,28,35-36H2,1-6H3/b44-40+.
What are the key properties of (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one?
(2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one has a molecular weight of 670.07 g/mol, XLogP of 12.42, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[tert-butyl(dimethyl)silyl]oxy-2-trityloxyiminooctadecan-3-one is sourced from PubChem (CID 11136135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).