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

C13H23NO — CID 59559289

IUPAC(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one
SMILESCCC(C)C/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C13H23NO/c1-3-12(2)8-7-9-13(15)14-10-5-4-6-11-14/h7,9,12H,3-6,8,10-11H2,1-2H3/b9-7+
InChIKeyBSIUELZDQPFPEO-VQHVLOKHSA-N
MW209.33 g/mol
LogP2.99
Rot. Bonds4

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

(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one (PubChem CID 59559289) 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-1-one.

Molecular Properties

Compound Name(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one
PubChem CID59559289
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one
SMILESCCC(C)C/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C13H23NO/c1-3-12(2)8-7-9-13(15)14-10-5-4-6-11-14/h7,9,12H,3-6,8,10-11H2,1-2H3/b9-7+
InChIKeyBSIUELZDQPFPEO-VQHVLOKHSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-1-one?
The IUPAC name of (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one (CID 59559289) is (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one.
What is the SMILES notation for (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one?
The canonical SMILES for (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one is CCC(C)C/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one?
The InChIKey is BSIUELZDQPFPEO-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H23NO/c1-3-12(2)8-7-9-13(15)14-10-5-4-6-11-14/h7,9,12H,3-6,8,10-11H2,1-2H3/b9-7+.
What are the key properties of (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one?
(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one is sourced from PubChem (CID 59559289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).