(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one

C11H17NO2 — CID 43416823

IUPAC(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCCC(O)C1
InChIInChI=1S/C11H17NO2/c1-2-3-4-7-11(14)12-8-5-6-10(13)9-12/h2-4,7,10,13H,5-6,8-9H2,1H3/b3-2+,7-4+
InChIKeyBQGOWCHOENRISV-AOGGBPEJSA-N
MW195.26 g/mol
LogP1.10
Rot. Bonds2

About (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one (PubChem CID 43416823) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one
PubChem CID43416823
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCCC(O)C1
InChIInChI=1S/C11H17NO2/c1-2-3-4-7-11(14)12-8-5-6-10(13)9-12/h2-4,7,10,13H,5-6,8-9H2,1H3/b3-2+,7-4+
InChIKeyBQGOWCHOENRISV-AOGGBPEJSA-N
XLogP1.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.10
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)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one (CID 43416823) is (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCCC(O)C1.
What is the InChIKey of (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one?
The InChIKey is BQGOWCHOENRISV-AOGGBPEJSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-3-4-7-11(14)12-8-5-6-10(13)9-12/h2-4,7,10,13H,5-6,8-9H2,1H3/b3-2+,7-4+.
What are the key properties of (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 43416823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).