4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid

C12H17NO3 — CID 130356343

IUPAC4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid
SMILESC/C=C/C=C/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16/h2-6,8H,7,9-10H2,1H3,(H,13,14)(H,15,16)/b3-2+,5-4+,8-6+
InChIKeyYPAOGNQSMOLSIC-KHSJKHEISA-N
MW223.27 g/mol
LogP1.66
Rot. Bonds7

About 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid

4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid (PubChem CID 130356343) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid
PubChem CID130356343
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid
SMILESC/C=C/C=C/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C12H17NO3/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16/h2-6,8H,7,9-10H2,1H3,(H,13,14)(H,15,16)/b3-2+,5-4+,8-6+
InChIKeyYPAOGNQSMOLSIC-KHSJKHEISA-N
XLogP1.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid (CID 130356343) is 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid is C/C=C/C=C/C=C/C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid?
The InChIKey is YPAOGNQSMOLSIC-KHSJKHEISA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16/h2-6,8H,7,9-10H2,1H3,(H,13,14)(H,15,16)/b3-2+,5-4+,8-6+.
What are the key properties of 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid?
4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4E,6E)-octa-2,4,6-trienoyl]amino]butanoic acid is sourced from PubChem (CID 130356343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).