[(Z)-octadec-9-enyl] 2-(methylamino)acetate

C21H41NO2 — CID 6436362

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

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

[(Z)-octadec-9-enyl] 2-(methylamino)acetate (PubChem CID 6436362) has the molecular formula C21H41NO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] 2-(methylamino)acetate
PubChem CID6436362
Molecular FormulaC21H41NO2
Molecular Weight339.56 g/mol
Exact Mass339.31
IUPAC Name[(Z)-octadec-9-enyl] 2-(methylamino)acetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CNC
InChIInChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22-2/h10-11,22H,3-9,12-20H2,1-2H3/b11-10-
InChIKeyCHBBKFAHPLPHBY-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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Related Compounds

CID 156540534
CID 156540534
sodium;hydride;pentyl 2-(methylamino)acetate
CID 173079767
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-hexadec-5-enyl] propanoate
CID 23434883
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
4-[(Z)-octadec-9-enoyl]oxybutyl (Z)-octadec-9-enoate
CID 87250658
nonadecyl docos-13-enoate
CID 166097895
tridecyl (E)-octadec-10-enoate
CID 21291241
hentriacontyl (Z)-octadec-9-enoate
CID 166097766
dodecyl (Z)-triacont-12-enoate
CID 170849367

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] 2-(methylamino)acetate?
The IUPAC name of [(Z)-octadec-9-enyl] 2-(methylamino)acetate (CID 6436362) is [(Z)-octadec-9-enyl] 2-(methylamino)acetate.
What is the SMILES notation for [(Z)-octadec-9-enyl] 2-(methylamino)acetate?
The canonical SMILES for [(Z)-octadec-9-enyl] 2-(methylamino)acetate is CCCCCCCC/C=C\CCCCCCCCOC(=O)CNC.
What is the InChIKey of [(Z)-octadec-9-enyl] 2-(methylamino)acetate?
The InChIKey is CHBBKFAHPLPHBY-KHPPLWFESA-N. The full InChI is InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)20-22-2/h10-11,22H,3-9,12-20H2,1-2H3/b11-10-.
What are the key properties of [(Z)-octadec-9-enyl] 2-(methylamino)acetate?
[(Z)-octadec-9-enyl] 2-(methylamino)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 [(Z)-octadec-9-enyl] 2-(methylamino)acetate is sourced from PubChem (CID 6436362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).