(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one

C13H23NO — CID 129233891

IUPAC(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one
SMILESCC(C)C(C)C(=O)/C=C/N1CCCCC1
InChIInChI=1S/C13H23NO/c1-11(2)12(3)13(15)7-10-14-8-5-4-6-9-14/h7,10-12H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyFHXCMXAIJZYDLI-JXMROGBWSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds4

About (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one

(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one (PubChem CID 129233891) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one.

Molecular Properties

Compound Name(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one
PubChem CID129233891
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one
SMILESCC(C)C(C)C(=O)/C=C/N1CCCCC1
InChIInChI=1S/C13H23NO/c1-11(2)12(3)13(15)7-10-14-8-5-4-6-9-14/h7,10-12H,4-6,8-9H2,1-3H3/b10-7+
InChIKeyFHXCMXAIJZYDLI-JXMROGBWSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
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)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one?
The IUPAC name of (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one (CID 129233891) is (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one.
What is the SMILES notation for (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one?
The canonical SMILES for (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one is CC(C)C(C)C(=O)/C=C/N1CCCCC1.
What is the InChIKey of (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one?
The InChIKey is FHXCMXAIJZYDLI-JXMROGBWSA-N. The full InChI is InChI=1S/C13H23NO/c1-11(2)12(3)13(15)7-10-14-8-5-4-6-9-14/h7,10-12H,4-6,8-9H2,1-3H3/b10-7+.
What are the key properties of (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one?
(E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5-dimethyl-1-piperidin-1-ylhex-1-en-3-one is sourced from PubChem (CID 129233891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).