2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid

C19H35NO3 — CID 20606581

IUPAC2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
SMILESCCCCCCC/C=C/CCCCCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20(2)17-19(22)23/h9-10H,3-8,11-17H2,1-2H3,(H,22,23)/b10-9+
InChIKeyRACFMVHZBIDZNJ-MDZDMXLPSA-N
MW325.49 g/mol
LogP4.79
Rot. Bonds15

About 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid

2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid (PubChem CID 20606581) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
PubChem CID20606581
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
SMILESCCCCCCC/C=C/CCCCCCC(=O)N(C)CC(=O)O
InChIInChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20(2)17-19(22)23/h9-10H,3-8,11-17H2,1-2H3,(H,22,23)/b10-9+
InChIKeyRACFMVHZBIDZNJ-MDZDMXLPSA-N
XLogP4.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.79
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-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
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-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid (CID 20606581) is 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid is CCCCCCC/C=C/CCCCCCC(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid?
The InChIKey is RACFMVHZBIDZNJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20(2)17-19(22)23/h9-10H,3-8,11-17H2,1-2H3,(H,22,23)/b10-9+.
What are the key properties of 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid?
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid has a molecular weight of 325.49 g/mol, XLogP of 4.79, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid is sourced from PubChem (CID 20606581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).