2-(octadeca-6,9,12-trienoylamino)acetic acid

C20H33NO3 — CID 73006864

IUPAC2-(octadeca-6,9,12-trienoylamino)acetic acid
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)NCC(=O)O
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H,21,22)(H,23,24)
InChIKeyNPAZEHHFFOEHKG-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.78
Rot. Bonds15

About 2-(octadeca-6,9,12-trienoylamino)acetic acid

2-(octadeca-6,9,12-trienoylamino)acetic acid (PubChem CID 73006864) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-(octadeca-6,9,12-trienoylamino)acetic acid.

Molecular Properties

Compound Name2-(octadeca-6,9,12-trienoylamino)acetic acid
PubChem CID73006864
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-(octadeca-6,9,12-trienoylamino)acetic acid
SMILESCCCCCC=CCC=CCC=CCCCCC(=O)NCC(=O)O
InChIInChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H,21,22)(H,23,24)
InChIKeyNPAZEHHFFOEHKG-UHFFFAOYSA-N
XLogP4.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.78
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(octadeca-6,9,12-trienoylamino)acetic acid?
The IUPAC name of 2-(octadeca-6,9,12-trienoylamino)acetic acid (CID 73006864) is 2-(octadeca-6,9,12-trienoylamino)acetic acid.
What is the SMILES notation for 2-(octadeca-6,9,12-trienoylamino)acetic acid?
The canonical SMILES for 2-(octadeca-6,9,12-trienoylamino)acetic acid is CCCCCC=CCC=CCC=CCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-(octadeca-6,9,12-trienoylamino)acetic acid?
The InChIKey is NPAZEHHFFOEHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h6-7,9-10,12-13H,2-5,8,11,14-18H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-(octadeca-6,9,12-trienoylamino)acetic acid?
2-(octadeca-6,9,12-trienoylamino)acetic acid has a molecular weight of 335.49 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octadeca-6,9,12-trienoylamino)acetic acid is sourced from PubChem (CID 73006864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).