ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate

C23H45NO2 — CID 141360163

IUPACethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)OCC
InChIInChI=1S/C23H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3)22-23(25)26-5-2/h12-13H,4-11,14-22H2,1-3H3/b13-12-
InChIKeyIZBDOGKQGMXABL-SEYXRHQNSA-N
MW367.62 g/mol
LogP6.52
Rot. Bonds19

About ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate

ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate (PubChem CID 141360163) has the molecular formula C23H45NO2 and a molecular weight of 367.62 g/mol. Its IUPAC name is ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate
PubChem CID141360163
Molecular FormulaC23H45NO2
Molecular Weight367.62 g/mol
Exact Mass367.35
IUPAC Nameethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)OCC
InChIInChI=1S/C23H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3)22-23(25)26-5-2/h12-13H,4-11,14-22H2,1-3H3/b13-12-
InChIKeyIZBDOGKQGMXABL-SEYXRHQNSA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
The IUPAC name of ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate (CID 141360163) is ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate is CCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
The InChIKey is IZBDOGKQGMXABL-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(3)22-23(25)26-5-2/h12-13H,4-11,14-22H2,1-3H3/b13-12-.
What are the key properties of ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate has a molecular weight of 367.62 g/mol, XLogP of 6.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate is sourced from PubChem (CID 141360163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).