2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc

C21H39NO3Zn — CID 158929177

IUPAC2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.[Zn]
InChIInChI=1S/C21H39NO3.Zn/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/b11-10-;
InChIKeyJIVCBQPMLXWDCR-GMFCBQQYSA-N
MW418.94 g/mol
LogP5.56
Rot. Bonds17

About 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc

2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc (PubChem CID 158929177) has the molecular formula C21H39NO3Zn and a molecular weight of 418.94 g/mol. Its IUPAC name is 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc.

Molecular Properties

Compound Name2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
PubChem CID158929177
Molecular FormulaC21H39NO3Zn
Molecular Weight418.94 g/mol
Exact Mass417.22
IUPAC Name2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.[Zn]
InChIInChI=1S/C21H39NO3.Zn/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/b11-10-;
InChIKeyJIVCBQPMLXWDCR-GMFCBQQYSA-N
XLogP5.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine
CID 174638306
2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
CID 88510322
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
bis(hexadec-8-enoic acid);zinc
CID 172555663
bis(octadec-12-enoic acid);zinc
CID 172555668

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc?
The IUPAC name of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc (CID 158929177) is 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc.
What is the SMILES notation for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc?
The canonical SMILES for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.[Zn].
What is the InChIKey of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc?
The InChIKey is JIVCBQPMLXWDCR-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H39NO3.Zn/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/b11-10-;.
What are the key properties of 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc?
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc has a molecular weight of 418.94 g/mol, XLogP of 5.56, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc is sourced from PubChem (CID 158929177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).