(2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium

C17H19NO2 — CID 87272252

IUPAC(2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium
SMILESC/C=C/C=C/C(=O)[O-].[NH3+]Cc1cccc2ccccc12
InChIInChI=1S/C11H11N.C6H8O2/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-3-4-5-6(7)8/h1-7H,8,12H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyKHLHVDGOJGACGA-PLKIVWSFSA-N
MW269.34 g/mol
LogP1.45
Rot. Bonds3

About (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium

(2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium (PubChem CID 87272252) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium
PubChem CID87272252
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium
SMILESC/C=C/C=C/C(=O)[O-].[NH3+]Cc1cccc2ccccc12
InChIInChI=1S/C11H11N.C6H8O2/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-3-4-5-6(7)8/h1-7H,8,12H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyKHLHVDGOJGACGA-PLKIVWSFSA-N
XLogP1.45
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.45
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 (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium?
The IUPAC name of (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium (CID 87272252) is (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium is C/C=C/C=C/C(=O)[O-].[NH3+]Cc1cccc2ccccc12.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium?
The InChIKey is KHLHVDGOJGACGA-PLKIVWSFSA-N. The full InChI is InChI=1S/C11H11N.C6H8O2/c12-8-10-6-3-5-9-4-1-2-7-11(9)10;1-2-3-4-5-6(7)8/h1-7H,8,12H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium?
(2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium has a molecular weight of 269.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoate;naphthalen-1-ylmethylazanium is sourced from PubChem (CID 87272252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).