6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid

C12H19NO3 — CID 24704670

IUPAC6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid
SMILESC/C=C/C=C/C(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-5-8-11(14)13-10-7-4-6-9-12(15)16/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,13,14)(H,15,16)/b3-2+,8-5+
InChIKeyCZMDCCPDHMXZQI-YNRRLODASA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds8

About 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid

6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid (PubChem CID 24704670) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid
PubChem CID24704670
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid
SMILESC/C=C/C=C/C(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-5-8-11(14)13-10-7-4-6-9-12(15)16/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,13,14)(H,15,16)/b3-2+,8-5+
InChIKeyCZMDCCPDHMXZQI-YNRRLODASA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': '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-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid (CID 24704670) is 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid is C/C=C/C=C/C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid?
The InChIKey is CZMDCCPDHMXZQI-YNRRLODASA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-5-8-11(14)13-10-7-4-6-9-12(15)16/h2-3,5,8H,4,6-7,9-10H2,1H3,(H,13,14)(H,15,16)/b3-2+,8-5+.
What are the key properties of 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid?
6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2E,4E)-hexa-2,4-dienoyl]amino]hexanoic acid is sourced from PubChem (CID 24704670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).