2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid

C20H33NO3 — CID 11515538

IUPAC2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b4-3-,7-6-,10-9-
InChIKeyQYPLHBZIMGVCOV-PDBXOOCHSA-N
MW335.49 g/mol
LogP4.78
Rot. Bonds15

About 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid

2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid (PubChem CID 11515538) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid
PubChem CID11515538
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=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/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b4-3-,7-6-,10-9-
InChIKeyQYPLHBZIMGVCOV-PDBXOOCHSA-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-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid?
The IUPAC name of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid (CID 11515538) is 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid?
The InChIKey is QYPLHBZIMGVCOV-PDBXOOCHSA-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/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H,21,22)(H,23,24)/b4-3-,7-6-,10-9-.
What are the key properties of 2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid?
2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]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-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]acetic acid is sourced from PubChem (CID 11515538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).