4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid

C11H17NO3 — CID 43151838

IUPAC4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid
SMILESC/C=C/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C11H17NO3/c1-3-4-5-7-10(13)12(2)9-6-8-11(14)15/h3-5,7H,6,8-9H2,1-2H3,(H,14,15)/b4-3+,7-5+
InChIKeyJJWSCEVQCKAGOS-BDWKERMESA-N
MW211.26 g/mol
LogP1.44
Rot. Bonds6

About 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid

4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid (PubChem CID 43151838) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid
PubChem CID43151838
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid
SMILESC/C=C/C=C/C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C11H17NO3/c1-3-4-5-7-10(13)12(2)9-6-8-11(14)15/h3-5,7H,6,8-9H2,1-2H3,(H,14,15)/b4-3+,7-5+
InChIKeyJJWSCEVQCKAGOS-BDWKERMESA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
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 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid (CID 43151838) is 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid is C/C=C/C=C/C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid?
The InChIKey is JJWSCEVQCKAGOS-BDWKERMESA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-4-5-7-10(13)12(2)9-6-8-11(14)15/h3-5,7H,6,8-9H2,1-2H3,(H,14,15)/b4-3+,7-5+.
What are the key properties of 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid?
4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43151838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).