(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one

C12H19NO — CID 90335627

IUPAC(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
SMILESC=CCC/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C12H19NO/c1-2-3-4-6-9-12(14)13-10-7-5-8-11-13/h2,6,9H,1,3-5,7-8,10-11H2/b9-6+
InChIKeyNFWAEARTBPLLLQ-RMKNXTFCSA-N
MW193.29 g/mol
LogP2.52
Rot. Bonds4

About (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one

(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one (PubChem CID 90335627) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one.

Molecular Properties

Compound Name(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
PubChem CID90335627
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one
SMILESC=CCC/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C12H19NO/c1-2-3-4-6-9-12(14)13-10-7-5-8-11-13/h2,6,9H,1,3-5,7-8,10-11H2/b9-6+
InChIKeyNFWAEARTBPLLLQ-RMKNXTFCSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one?
The IUPAC name of (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one (CID 90335627) is (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one.
What is the SMILES notation for (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one?
The canonical SMILES for (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one is C=CCC/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one?
The InChIKey is NFWAEARTBPLLLQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-6-9-12(14)13-10-7-5-8-11-13/h2,6,9H,1,3-5,7-8,10-11H2/b9-6+.
What are the key properties of (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one?
(2E)-1-piperidin-1-ylhepta-2,6-dien-1-one has a molecular weight of 193.29 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-piperidin-1-ylhepta-2,6-dien-1-one is sourced from PubChem (CID 90335627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).