(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one

C12H21NO2 — CID 43572842

IUPAC(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(\C)C(=O)N1CCCCC1CO
InChIInChI=1S/C12H21NO2/c1-3-6-10(2)12(15)13-8-5-4-7-11(13)9-14/h6,11,14H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyRDTNLRWGWAAJOT-UXBLZVDNSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds3

About (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one

(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one (PubChem CID 43572842) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
PubChem CID43572842
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(\C)C(=O)N1CCCCC1CO
InChIInChI=1S/C12H21NO2/c1-3-6-10(2)12(15)13-8-5-4-7-11(13)9-14/h6,11,14H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyRDTNLRWGWAAJOT-UXBLZVDNSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-one
CID 14129831
N-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenoyl)-2-hydroxymethylpiperidine
CID 53831595
1-[2-(Hydroxymethyl)piperidin-1-yl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 53868333
(2E,6E,10E,14E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-one
CID 70408204
1-[2-(Hydroxymethyl)piperidin-1-yl]-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraen-1-one
CID 70509631
3-Hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 140606165
(Z)-2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 146225288
2-[2-(Hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 146225290
2-[(2R)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 150072101
2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 173771277
(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 23655662
1-[(E)-2-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 24705052

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one (CID 43572842) is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one is CC/C=C(\C)C(=O)N1CCCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The InChIKey is RDTNLRWGWAAJOT-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-6-10(2)12(15)13-8-5-4-7-11(13)9-14/h6,11,14H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one is sourced from PubChem (CID 43572842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).