(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine

C17H17NO2 — CID 175021923

IUPAC(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
SMILESC/C=C/C=C/C(=O)O.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C11H9N.C6H8O2/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3-4-5-6(7)8/h1-9H;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyVOGYQDKJVBPPSG-PLKIVWSFSA-N
MW267.33 g/mol
LogP3.95
Rot. Bonds3

About (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine

(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine (PubChem CID 175021923) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
PubChem CID175021923
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine
SMILESC/C=C/C=C/C(=O)O.c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C11H9N.C6H8O2/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3-4-5-6(7)8/h1-9H;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyVOGYQDKJVBPPSG-PLKIVWSFSA-N
XLogP3.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.95
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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Related Compounds

2-phenylpyridine;propan-2-one
CID 174845023
(E)-but-2-enedioic acid;2-pyridin-2-ylpyridine
CID 139063802
formyl chloride;2-phenylpyridine
CID 175066008
hydrazine;2-phenylpyridine
CID 158673997
benzoic acid;ethanol;hexa-2,4-dienoic acid
CID 173357087
2-hydroxy-4-oxopent-2-enoic acid;iridium;bis(2-phenylpyridine)
CID 170922925
(2E,4E)-hexa-2,4-dienoic acid;hydrogen peroxide
CID 22237716
ethyl-dimethyl-phenylsilane;(2E,4E)-hexa-2,4-dienoic acid
CID 175319879
(E)-3-(3-pyridin-2-ylphenyl)but-2-enoic acid
CID 82544253
(2E,4E)-hexa-2,4-dienoic acid;neodymium
CID 175104314
hexa-2,4-dienoic acid;sulfane
CID 173071228
hexacosapotassium;tris(hexa-2,4-dienoic acid)
CID 173324398

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine (CID 175021923) is (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine is C/C=C/C=C/C(=O)O.c1ccc(-c2ccccn2)cc1.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine?
The InChIKey is VOGYQDKJVBPPSG-PLKIVWSFSA-N. The full InChI is InChI=1S/C11H9N.C6H8O2/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-3-4-5-6(7)8/h1-9H;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine?
(2E,4E)-hexa-2,4-dienoic acid;2-phenylpyridine has a molecular weight of 267.33 g/mol, XLogP of 3.95, 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-dienoic acid;2-phenylpyridine is sourced from PubChem (CID 175021923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).