[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate

C36H53NO3 — CID 10973634

IUPAC[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(=O)C(C)(C)C)[C@H](CO)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(40-35(39)36(2,3)4)32(29-38)37-34(30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,38H,5-16,29H2,1-4H3/b28-23+/t32-,33-/m0/s1
InChIKeyWMNFRPLHDFBITN-MIPDPVPASA-N
MW547.82 g/mol
LogP9.10
Rot. Bonds19

About [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate

[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate (PubChem CID 10973634) has the molecular formula C36H53NO3 and a molecular weight of 547.82 g/mol. Its IUPAC name is [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate
PubChem CID10973634
Molecular FormulaC36H53NO3
Molecular Weight547.82 g/mol
Exact Mass547.40
IUPAC Name[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(=O)C(C)(C)C)[C@H](CO)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(40-35(39)36(2,3)4)32(29-38)37-34(30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,38H,5-16,29H2,1-4H3/b28-23+/t32-,33-/m0/s1
InChIKeyWMNFRPLHDFBITN-MIPDPVPASA-N
XLogP9.10
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate (CID 10973634) is [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate is CCCCCCCCCCCCC/C=C/[C@H](OC(=O)C(C)(C)C)[C@H](CO)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate?
The InChIKey is WMNFRPLHDFBITN-MIPDPVPASA-N. The full InChI is InChI=1S/C36H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-28-33(40-35(39)36(2,3)4)32(29-38)37-34(30-24-19-17-20-25-30)31-26-21-18-22-27-31/h17-28,32-33,38H,5-16,29H2,1-4H3/b28-23+/t32-,33-/m0/s1.
What are the key properties of [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate?
[(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate has a molecular weight of 547.82 g/mol, XLogP of 9.10, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-2-(benzhydrylideneamino)-1-hydroxyoctadec-4-en-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10973634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).