(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one

C12H21NO2 — CID 43589519

IUPAC(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(\C)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H21NO2/c1-3-5-10(2)12(15)13-7-4-6-11(8-13)9-14/h5,11,14H,3-4,6-9H2,1-2H3/b10-5+
InChIKeyVNBZTEWCEQSNCI-BJMVGYQFSA-N
MW211.30 g/mol
LogP1.57
Rot. Bonds3

About (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one

(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one (PubChem CID 43589519) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
PubChem CID43589519
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one
SMILESCC/C=C(\C)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H21NO2/c1-3-5-10(2)12(15)13-7-4-6-11(8-13)9-14/h5,11,14H,3-4,6-9H2,1-2H3/b10-5+
InChIKeyVNBZTEWCEQSNCI-BJMVGYQFSA-N
XLogP1.57
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 ≤ 51.57
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

1-(2-Hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 53871483
1-[3-(Hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 62678352
(2E,6E)-1-(2-hydroxypiperidin-1-yl)-3,7,11-trimethyldodeca-2,6,10-trien-1-one
CID 70403245
(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one
CID 135183405
1-[4-(2-Hydroxyethyl)piperidin-1-yl]-2-methylprop-2-en-1-one
CID 139476348
3-Hydroxy-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 140606150
(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one
CID 142388366
(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one
CID 142482494
ethane;(3Z,5Z)-5-ethyl-1-[4-(2-hydroxyethyl)piperidin-1-yl]-2-methylidenehepta-3,5-dien-1-one
CID 156878214
1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 24702910
(3S)-1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
CID 28200740
4-[3-(Hydroxymethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 43422095

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one (CID 43589519) is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The canonical SMILES for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one is CC/C=C(\C)C(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
The InChIKey is VNBZTEWCEQSNCI-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-10(2)12(15)13-7-4-6-11(8-13)9-14/h5,11,14H,3-4,6-9H2,1-2H3/b10-5+.
What are the key properties of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one?
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methylpent-2-en-1-one is sourced from PubChem (CID 43589519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).