(2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one

C13H21NO — CID 59412376

IUPAC(2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one
SMILESC=C/C=C(/C(=O)N1CCCCC1)C(C)C
InChIInChI=1S/C13H21NO/c1-4-8-12(11(2)3)13(15)14-9-6-5-7-10-14/h4,8,11H,1,5-7,9-10H2,2-3H3/b12-8+
InChIKeyNJLDMVSLYXYKGA-XYOKQWHBSA-N
MW207.32 g/mol
LogP2.77
Rot. Bonds3

About (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one

(2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one (PubChem CID 59412376) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one
PubChem CID59412376
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one
SMILESC=C/C=C(/C(=O)N1CCCCC1)C(C)C
InChIInChI=1S/C13H21NO/c1-4-8-12(11(2)3)13(15)14-9-6-5-7-10-14/h4,8,11H,1,5-7,9-10H2,2-3H3/b12-8+
InChIKeyNJLDMVSLYXYKGA-XYOKQWHBSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one (CID 59412376) is (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one is C=C/C=C(/C(=O)N1CCCCC1)C(C)C.
What is the InChIKey of (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one?
The InChIKey is NJLDMVSLYXYKGA-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-8-12(11(2)3)13(15)14-9-6-5-7-10-14/h4,8,11H,1,5-7,9-10H2,2-3H3/b12-8+.
What are the key properties of (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one?
(2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-piperidin-1-yl-2-propan-2-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 59412376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).