(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one

C12H19NO2 — CID 43421579

IUPAC(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCCCC1CO
InChIInChI=1S/C12H19NO2/c1-2-3-4-8-12(15)13-9-6-5-7-11(13)10-14/h2-4,8,11,14H,5-7,9-10H2,1H3/b3-2+,8-4+
InChIKeyFRFGAEBHDBFBOG-CRBCFSCISA-N
MW209.29 g/mol
LogP1.49
Rot. Bonds3

About (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one

(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one (PubChem CID 43421579) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
PubChem CID43421579
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCCCC1CO
InChIInChI=1S/C12H19NO2/c1-2-3-4-8-12(15)13-9-6-5-7-11(13)10-14/h2-4,8,11,14H,5-7,9-10H2,1H3/b3-2+,8-4+
InChIKeyFRFGAEBHDBFBOG-CRBCFSCISA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.49
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

omega-Hydroxyhexylpyridone-2
CID 216320
1-[3-Fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023759
1-(1-Hydroxyhexan-2-yl)pyrrole-2,5-dione
CID 121483329
(2Z)-N-(8-hydroxyoctyl)-N-methylpenta-2,4-dienamide
CID 130243604
3-Hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 140606165
1-[2-(Hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 17805899
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 23655661
(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one
CID 43416823
4-[2-(Hydroxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 43421075
1-[2-(Hydroxymethyl)piperidin-1-yl]-3-methylbut-2-en-1-one
CID 43421563
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 43421728
1-[3-[2-(Hydroxymethyl)piperidin-1-yl]-3-oxopropyl]pyridin-2-one
CID 43429951

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one (CID 43421579) is (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCCCC1CO.
What is the InChIKey of (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is FRFGAEBHDBFBOG-CRBCFSCISA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-8-12(15)13-9-6-5-7-11(13)10-14/h2-4,8,11,14H,5-7,9-10H2,1H3/b3-2+,8-4+.
What are the key properties of (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one?
(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 43421579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).