(E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one

C13H23NO — CID 177230512

IUPAC(E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one
SMILESCCC(C)C(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C13H23NO/c1-3-12(2)13(15)8-7-11-14-9-5-4-6-10-14/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyWNMBARIHECVKOP-BQYQJAHWSA-N
MW209.33 g/mol
LogP2.64
Rot. Bonds5

About (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one

(E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one (PubChem CID 177230512) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one.

Molecular Properties

Compound Name(E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one
PubChem CID177230512
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one
SMILESCCC(C)C(=O)/C=C/CN1CCCCC1
InChIInChI=1S/C13H23NO/c1-3-12(2)13(15)8-7-11-14-9-5-4-6-10-14/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyWNMBARIHECVKOP-BQYQJAHWSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one?
The IUPAC name of (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one (CID 177230512) is (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one.
What is the SMILES notation for (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one?
The canonical SMILES for (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one is CCC(C)C(=O)/C=C/CN1CCCCC1.
What is the InChIKey of (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one?
The InChIKey is WNMBARIHECVKOP-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-12(2)13(15)8-7-11-14-9-5-4-6-10-14/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+.
What are the key properties of (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one?
(E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one has a molecular weight of 209.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-1-piperidin-1-ylhept-2-en-4-one is sourced from PubChem (CID 177230512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).