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

C8H11NO3 — CID 11312889

IUPAC2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid
SMILESC/C=C/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C8H11NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-5H,6H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+
InChIKeyNRJHPYHCLIMQOK-MQQKCMAXSA-N
MW169.18 g/mol
LogP0.32
Rot. Bonds4

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

2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid (PubChem CID 11312889) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid
PubChem CID11312889
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid
SMILESC/C=C/C=C/C(=O)NCC(=O)O
InChIInChI=1S/C8H11NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-5H,6H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+
InChIKeyNRJHPYHCLIMQOK-MQQKCMAXSA-N
XLogP0.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid?
The IUPAC name of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid (CID 11312889) is 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid is C/C=C/C=C/C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid?
The InChIKey is NRJHPYHCLIMQOK-MQQKCMAXSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-5H,6H2,1H3,(H,9,10)(H,11,12)/b3-2+,5-4+.
What are the key properties of 2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid?
2-[[(2E,4E)-hexa-2,4-dienoyl]amino]acetic acid has a molecular weight of 169.18 g/mol, XLogP of 0.32, 4 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-dienoyl]amino]acetic acid is sourced from PubChem (CID 11312889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).