(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium

C11H19NO2 — CID 130247602

IUPAC(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium
SMILESC/C=C/C=C/C(=O)[O-].C1CC[NH2+]CC1
InChIInChI=1S/C6H8O2.C5H11N/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H,1H3,(H,7,8);6H,1-5H2/b3-2+,5-4+;
InChIKeyRUWAQEDSZHHDDH-STWYSWDKSA-N
MW197.28 g/mol
LogP-0.40
Rot. Bonds2

About (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium

(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium (PubChem CID 130247602) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium
PubChem CID130247602
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium
SMILESC/C=C/C=C/C(=O)[O-].C1CC[NH2+]CC1
InChIInChI=1S/C6H8O2.C5H11N/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H,1H3,(H,7,8);6H,1-5H2/b3-2+,5-4+;
InChIKeyRUWAQEDSZHHDDH-STWYSWDKSA-N
XLogP-0.40
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.40
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;piperidin-1-ium?
The IUPAC name of (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium (CID 130247602) is (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium is C/C=C/C=C/C(=O)[O-].C1CC[NH2+]CC1.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium?
The InChIKey is RUWAQEDSZHHDDH-STWYSWDKSA-N. The full InChI is InChI=1S/C6H8O2.C5H11N/c1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h2-5H,1H3,(H,7,8);6H,1-5H2/b3-2+,5-4+;.
What are the key properties of (2E,4E)-hexa-2,4-dienoate;piperidin-1-ium?
(2E,4E)-hexa-2,4-dienoate;piperidin-1-ium has a molecular weight of 197.28 g/mol, XLogP of -0.40, 2 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;piperidin-1-ium is sourced from PubChem (CID 130247602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).