4-(4-ethylhexa-2,4-dienoylamino)butanoic acid

C12H19NO3 — CID 54188624

IUPAC4-(4-ethylhexa-2,4-dienoylamino)butanoic acid
SMILESCC=C(C=CC(=O)NCCCC(=O)O)CC
InChIInChI=1S/C12H19NO3/c1-3-10(4-2)7-8-11(14)13-9-5-6-12(15)16/h3,7-8H,4-6,9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPGXIFTHUYJIIIC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds7

About 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid

4-(4-ethylhexa-2,4-dienoylamino)butanoic acid (PubChem CID 54188624) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethylhexa-2,4-dienoylamino)butanoic acid
PubChem CID54188624
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-(4-ethylhexa-2,4-dienoylamino)butanoic acid
SMILESCC=C(C=CC(=O)NCCCC(=O)O)CC
InChIInChI=1S/C12H19NO3/c1-3-10(4-2)7-8-11(14)13-9-5-6-12(15)16/h3,7-8H,4-6,9H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPGXIFTHUYJIIIC-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]butanoic acid
CID 10448769
4-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]butanoic acid
CID 168437154
Fuscoatramide
CID 10976838
4-(5-Hydroxy-3-methylpent-2-enamido)butanoic acid
CID 85353016
N-docosahexaenoyl GABA
CID 16759346
N-docosahexaenoyl gamma-aminobutyric acid
CID 129851786
4-[[(5Z,7Z)-2-(2-aminoethyl)cycloocta-1,3,5,7-tetraene-1-carbonyl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 173943780
4-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-4-oxobutanoic acid
CID 44757268
4-[[(2E,4E)-4-ethylhexa-2,4-dienoyl]amino]butanoic acid
CID 14329800
4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 24695574
4-[(6-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 24699948
4-(Butylamino)-2-ethyl-4-oxobut-2-enoic acid
CID 53721105

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid?
The IUPAC name of 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid (CID 54188624) is 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid.
What is the SMILES notation for 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid?
The canonical SMILES for 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid is CC=C(C=CC(=O)NCCCC(=O)O)CC.
What is the InChIKey of 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid?
The InChIKey is PGXIFTHUYJIIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-10(4-2)7-8-11(14)13-9-5-6-12(15)16/h3,7-8H,4-6,9H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid?
4-(4-ethylhexa-2,4-dienoylamino)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylhexa-2,4-dienoylamino)butanoic acid is sourced from PubChem (CID 54188624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).