2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid

C22H37NO3 — CID 16759329

IUPAC2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13H,2-5,8,11,14-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-
InChIKeyFRABOYHJNCTVMA-QNEBEIHSSA-N
MW363.54 g/mol
LogP5.56
Rot. Bonds17

About 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid

2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid (PubChem CID 16759329) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid
PubChem CID16759329
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCC(=O)O
InChIInChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13H,2-5,8,11,14-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-
InChIKeyFRABOYHJNCTVMA-QNEBEIHSSA-N
XLogP5.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.56
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-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid?
The IUPAC name of 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid (CID 16759329) is 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid?
The InChIKey is FRABOYHJNCTVMA-QNEBEIHSSA-N. The full InChI is InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13H,2-5,8,11,14-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-,13-12-.
What are the key properties of 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid?
2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid has a molecular weight of 363.54 g/mol, XLogP of 5.56, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]amino]acetic acid is sourced from PubChem (CID 16759329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).