4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid

C12H21NO2 — CID 138703184

IUPAC4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid
SMILESC=C/C=C(\CC)C(C)NCCCC(=O)O
InChIInChI=1S/C12H21NO2/c1-4-7-11(5-2)10(3)13-9-6-8-12(14)15/h4,7,10,13H,1,5-6,8-9H2,2-3H3,(H,14,15)/b11-7+
InChIKeyJTMSCAXEJROGTK-YRNVUSSQSA-N
MW211.30 g/mol
LogP2.35
Rot. Bonds8

About 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid

4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid (PubChem CID 138703184) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid
PubChem CID138703184
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid
SMILESC=C/C=C(\CC)C(C)NCCCC(=O)O
InChIInChI=1S/C12H21NO2/c1-4-7-11(5-2)10(3)13-9-6-8-12(14)15/h4,7,10,13H,1,5-6,8-9H2,2-3H3,(H,14,15)/b11-7+
InChIKeyJTMSCAXEJROGTK-YRNVUSSQSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.35
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 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid (CID 138703184) is 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid is C=C/C=C(\CC)C(C)NCCCC(=O)O.
What is the InChIKey of 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid?
The InChIKey is JTMSCAXEJROGTK-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-7-11(5-2)10(3)13-9-6-8-12(14)15/h4,7,10,13H,1,5-6,8-9H2,2-3H3,(H,14,15)/b11-7+.
What are the key properties of 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid?
4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid has a molecular weight of 211.30 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3E)-3-ethylhexa-3,5-dien-2-yl]amino]butanoic acid is sourced from PubChem (CID 138703184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).