2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid

C8H13NO2 — CID 19790354

IUPAC2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid
SMILESC/C=C/C=C/CNCC(=O)O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-6-9-7-8(10)11/h2-5,9H,6-7H2,1H3,(H,10,11)/b3-2+,5-4+
InChIKeyOSFJGRVBAAZZBF-MQQKCMAXSA-N
MW155.20 g/mol
LogP0.79
Rot. Bonds5

About 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid

2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid (PubChem CID 19790354) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid
PubChem CID19790354
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid
SMILESC/C=C/C=C/CNCC(=O)O
InChIInChI=1S/C8H13NO2/c1-2-3-4-5-6-9-7-8(10)11/h2-5,9H,6-7H2,1H3,(H,10,11)/b3-2+,5-4+
InChIKeyOSFJGRVBAAZZBF-MQQKCMAXSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid (CID 19790354) is 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid is C/C=C/C=C/CNCC(=O)O.
What is the InChIKey of 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
The InChIKey is OSFJGRVBAAZZBF-MQQKCMAXSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-4-5-6-9-7-8(10)11/h2-5,9H,6-7H2,1H3,(H,10,11)/b3-2+,5-4+.
What are the key properties of 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid?
2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid has a molecular weight of 155.20 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-hexa-2,4-dienyl]amino]acetic acid is sourced from PubChem (CID 19790354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).