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

C21H41NO2 — CID 10149958

IUPACmethyl 2-[[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(=O)OC
InChIInChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(23)24-2/h10-11,22H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyFTSNCBSQOVRNNF-KHPPLWFESA-N
MW339.56 g/mol
LogP5.79
Rot. Bonds18

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

methyl 2-[[(Z)-octadec-9-enyl]amino]acetate (PubChem CID 10149958) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is methyl 2-[[(Z)-octadec-9-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-octadec-9-enyl]amino]acetate
PubChem CID10149958
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Namemethyl 2-[[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCNCC(=O)OC
InChIInChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(23)24-2/h10-11,22H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyFTSNCBSQOVRNNF-KHPPLWFESA-N
XLogP5.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
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 methyl 2-[[(Z)-octadec-9-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-octadec-9-enyl]amino]acetate (CID 10149958) is methyl 2-[[(Z)-octadec-9-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-octadec-9-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-octadec-9-enyl]amino]acetate is CCCCCCCC/C=C\CCCCCCCCNCC(=O)OC.
What is the InChIKey of methyl 2-[[(Z)-octadec-9-enyl]amino]acetate?
The InChIKey is FTSNCBSQOVRNNF-KHPPLWFESA-N. The full InChI is InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21(23)24-2/h10-11,22H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of methyl 2-[[(Z)-octadec-9-enyl]amino]acetate?
methyl 2-[[(Z)-octadec-9-enyl]amino]acetate has a molecular weight of 339.56 g/mol, XLogP of 5.79, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-octadec-9-enyl]amino]acetate is sourced from PubChem (CID 10149958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).