6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid

C11H17NO3 — CID 139438625

IUPAC6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid
SMILESC=C/C=C\C(=O)NCCCCCC(=O)O
InChIInChI=1S/C11H17NO3/c1-2-3-7-10(13)12-9-6-4-5-8-11(14)15/h2-3,7H,1,4-6,8-9H2,(H,12,13)(H,14,15)/b7-3-
InChIKeyQCANYQVSKNRRCJ-CLTKARDFSA-N
MW211.26 g/mol
LogP1.49
Rot. Bonds8

About 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid

6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid (PubChem CID 139438625) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid
PubChem CID139438625
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid
SMILESC=C/C=C\C(=O)NCCCCCC(=O)O
InChIInChI=1S/C11H17NO3/c1-2-3-7-10(13)12-9-6-4-5-8-11(14)15/h2-3,7H,1,4-6,8-9H2,(H,12,13)(H,14,15)/b7-3-
InChIKeyQCANYQVSKNRRCJ-CLTKARDFSA-N
XLogP1.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.49
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 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid (CID 139438625) is 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid is C=C/C=C\C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid?
The InChIKey is QCANYQVSKNRRCJ-CLTKARDFSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-7-10(13)12-9-6-4-5-8-11(14)15/h2-3,7H,1,4-6,8-9H2,(H,12,13)(H,14,15)/b7-3-.
What are the key properties of 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid?
6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2Z)-penta-2,4-dienoyl]amino]hexanoic acid is sourced from PubChem (CID 139438625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).