octadecyl 3-imino-2-methylpropanoate

C22H43NO2 — CID 57033325

IUPACoctadecyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)21(2)20-23/h20-21,23H,3-19H2,1-2H3/b23-20+
InChIKeyHGODIKHKCZRNKM-BSYVCWPDSA-N
MW353.59 g/mol
LogP7.08
Rot. Bonds19

About octadecyl 3-imino-2-methylpropanoate

octadecyl 3-imino-2-methylpropanoate (PubChem CID 57033325) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is octadecyl 3-imino-2-methylpropanoate.

Molecular Properties

Compound Nameoctadecyl 3-imino-2-methylpropanoate
PubChem CID57033325
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Nameoctadecyl 3-imino-2-methylpropanoate
SMILES[H]/N=C/C(C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)21(2)20-23/h20-21,23H,3-19H2,1-2H3/b23-20+
InChIKeyHGODIKHKCZRNKM-BSYVCWPDSA-N
XLogP7.08
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octadecyl 3-imino-2-methylpropanoate?
The IUPAC name of octadecyl 3-imino-2-methylpropanoate (CID 57033325) is octadecyl 3-imino-2-methylpropanoate.
What is the SMILES notation for octadecyl 3-imino-2-methylpropanoate?
The canonical SMILES for octadecyl 3-imino-2-methylpropanoate is [H]/N=C/C(C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 3-imino-2-methylpropanoate?
The InChIKey is HGODIKHKCZRNKM-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)21(2)20-23/h20-21,23H,3-19H2,1-2H3/b23-20+.
What are the key properties of octadecyl 3-imino-2-methylpropanoate?
octadecyl 3-imino-2-methylpropanoate has a molecular weight of 353.59 g/mol, XLogP of 7.08, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-imino-2-methylpropanoate is sourced from PubChem (CID 57033325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).