(3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one

C8H13NO2 — CID 118940987

IUPAC(3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one
SMILESCCN1CCC/C(=C\O)C1=O
InChIInChI=1S/C8H13NO2/c1-2-9-5-3-4-7(6-10)8(9)11/h6,10H,2-5H2,1H3/b7-6+
InChIKeySGBOJCKTZXLXQP-VOTSOKGWSA-N
MW155.20 g/mol
LogP1.07
Rot. Bonds1

About (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one

(3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one (PubChem CID 118940987) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one.

Molecular Properties

Compound Name(3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one
PubChem CID118940987
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one
SMILESCCN1CCC/C(=C\O)C1=O
InChIInChI=1S/C8H13NO2/c1-2-9-5-3-4-7(6-10)8(9)11/h6,10H,2-5H2,1H3/b7-6+
InChIKeySGBOJCKTZXLXQP-VOTSOKGWSA-N
XLogP1.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one?
The IUPAC name of (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one (CID 118940987) is (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one.
What is the SMILES notation for (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one?
The canonical SMILES for (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one is CCN1CCC/C(=C\O)C1=O.
What is the InChIKey of (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one?
The InChIKey is SGBOJCKTZXLXQP-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-9-5-3-4-7(6-10)8(9)11/h6,10H,2-5H2,1H3/b7-6+.
What are the key properties of (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one?
(3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one has a molecular weight of 155.20 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3-(hydroxymethylidene)piperidin-2-one is sourced from PubChem (CID 118940987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).