2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid

C12H19NO3 — CID 79806258

IUPAC2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
SMILESCC=CC=CC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-7-8-9-10(14)13-12(5-2,6-3)11(15)16/h4,7-9H,5-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHXRIAJDRZJWABQ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds6

About 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid

2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid (PubChem CID 79806258) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
PubChem CID79806258
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid
SMILESCC=CC=CC(=O)NC(CC)(CC)C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-7-8-9-10(14)13-12(5-2,6-3)11(15)16/h4,7-9H,5-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyHXRIAJDRZJWABQ-UHFFFAOYSA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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': '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 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid (CID 79806258) is 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid is CC=CC=CC(=O)NC(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
The InChIKey is HXRIAJDRZJWABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-7-8-9-10(14)13-12(5-2,6-3)11(15)16/h4,7-9H,5-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid?
2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hexa-2,4-dienoylamino)butanoic acid is sourced from PubChem (CID 79806258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).