1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one

C15H23NO — CID 90184126

IUPAC1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one
SMILESC=C/C=C(\C)C1=CCN(CCC(=O)CC)CC1
InChIInChI=1S/C15H23NO/c1-4-6-13(3)14-7-10-16(11-8-14)12-9-15(17)5-2/h4,6-7H,1,5,8-12H2,2-3H3/b13-6+
InChIKeyBQVGBLRMHCHZBZ-AWNIVKPZSA-N
MW233.35 g/mol
LogP3.12
Rot. Bonds6

About 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one

1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one (PubChem CID 90184126) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one.

Molecular Properties

Compound Name1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one
PubChem CID90184126
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one
SMILESC=C/C=C(\C)C1=CCN(CCC(=O)CC)CC1
InChIInChI=1S/C15H23NO/c1-4-6-13(3)14-7-10-16(11-8-14)12-9-15(17)5-2/h4,6-7H,1,5,8-12H2,2-3H3/b13-6+
InChIKeyBQVGBLRMHCHZBZ-AWNIVKPZSA-N
XLogP3.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one?
The IUPAC name of 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one (CID 90184126) is 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one.
What is the SMILES notation for 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one?
The canonical SMILES for 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one is C=C/C=C(\C)C1=CCN(CCC(=O)CC)CC1.
What is the InChIKey of 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one?
The InChIKey is BQVGBLRMHCHZBZ-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-6-13(3)14-7-10-16(11-8-14)12-9-15(17)5-2/h4,6-7H,1,5,8-12H2,2-3H3/b13-6+.
What are the key properties of 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one?
1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one has a molecular weight of 233.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2E)-penta-2,4-dien-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pentan-3-one is sourced from PubChem (CID 90184126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).