2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid

C25H47NO3 — CID 109374190

IUPAC2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26(2)23-25(28)29/h10-11H,3-9,12-23H2,1-2H3,(H,28,29)/b11-10-
InChIKeyKIFMYNYIHFRRHK-KHPPLWFESA-N
MW409.66 g/mol
LogP7.13
Rot. Bonds21

About 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid

2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid (PubChem CID 109374190) has the molecular formula C25H47NO3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
PubChem CID109374190
Molecular FormulaC25H47NO3
Molecular Weight409.66 g/mol
Exact Mass409.36
IUPAC Name2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26(2)23-25(28)29/h10-11H,3-9,12-23H2,1-2H3,(H,28,29)/b11-10-
InChIKeyKIFMYNYIHFRRHK-KHPPLWFESA-N
XLogP7.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.66
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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;zinc
CID 158929177
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-[[(Z)-docos-13-enoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid (CID 109374190) is 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid?
The InChIKey is KIFMYNYIHFRRHK-KHPPLWFESA-N. The full InChI is InChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26(2)23-25(28)29/h10-11H,3-9,12-23H2,1-2H3,(H,28,29)/b11-10-.
What are the key properties of 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid?
2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid has a molecular weight of 409.66 g/mol, XLogP of 7.13, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid is sourced from PubChem (CID 109374190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).