3-(2-ethenylpenta-2,4-dienylamino)propanoic acid

C10H15NO2 — CID 123827620

IUPAC3-(2-ethenylpenta-2,4-dienylamino)propanoic acid
SMILESC=CC=C(C=C)CNCCC(=O)O
InChIInChI=1S/C10H15NO2/c1-3-5-9(4-2)8-11-7-6-10(12)13/h3-5,11H,1-2,6-8H2,(H,12,13)
InChIKeyVSYMEERHGHIGSZ-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.35
Rot. Bonds7

About 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid

3-(2-ethenylpenta-2,4-dienylamino)propanoic acid (PubChem CID 123827620) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-ethenylpenta-2,4-dienylamino)propanoic acid
PubChem CID123827620
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(2-ethenylpenta-2,4-dienylamino)propanoic acid
SMILESC=CC=C(C=C)CNCCC(=O)O
InChIInChI=1S/C10H15NO2/c1-3-5-9(4-2)8-11-7-6-10(12)13/h3-5,11H,1-2,6-8H2,(H,12,13)
InChIKeyVSYMEERHGHIGSZ-UHFFFAOYSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.35
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 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid?
The IUPAC name of 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid (CID 123827620) is 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid.
What is the SMILES notation for 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid?
The canonical SMILES for 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid is C=CC=C(C=C)CNCCC(=O)O.
What is the InChIKey of 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid?
The InChIKey is VSYMEERHGHIGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-5-9(4-2)8-11-7-6-10(12)13/h3-5,11H,1-2,6-8H2,(H,12,13).
What are the key properties of 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid?
3-(2-ethenylpenta-2,4-dienylamino)propanoic acid has a molecular weight of 181.23 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenylpenta-2,4-dienylamino)propanoic acid is sourced from PubChem (CID 123827620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).