(E)-1-pyridin-3-yloct-1-en-3-one

C13H17NO — CID 70109374

IUPAC(E)-1-pyridin-3-yloct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1cccnc1
InChIInChI=1S/C13H17NO/c1-2-3-4-7-13(15)9-8-12-6-5-10-14-11-12/h5-6,8-11H,2-4,7H2,1H3/b9-8+
InChIKeySTSWYSQOVMTHRD-CMDGGOBGSA-N
MW203.29 g/mol
LogP3.24
Rot. Bonds6

About (E)-1-pyridin-3-yloct-1-en-3-one

(E)-1-pyridin-3-yloct-1-en-3-one (PubChem CID 70109374) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (E)-1-pyridin-3-yloct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-pyridin-3-yloct-1-en-3-one
PubChem CID70109374
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(E)-1-pyridin-3-yloct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1cccnc1
InChIInChI=1S/C13H17NO/c1-2-3-4-7-13(15)9-8-12-6-5-10-14-11-12/h5-6,8-11H,2-4,7H2,1H3/b9-8+
InChIKeySTSWYSQOVMTHRD-CMDGGOBGSA-N
XLogP3.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-pyridin-3-yloct-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
N-[(Z)-pyridin-3-ylmethylideneamino]decanamide
CID 6008044
N-[(Z)-pyridin-3-ylmethylideneamino]dodecanamide
CID 6018184
2-(pyridin-3-ylmethylidene)hexanal
CID 54164984
propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
3-oct-1-enylpyridine
CID 67243858
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
(E)-1-(3-methylphenyl)hept-1-en-3-one
CID 102346622
N-[2-oxo-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]ethyl]decanamide
CID 6002218
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356

Frequently Asked Questions

What is the IUPAC name of (E)-1-pyridin-3-yloct-1-en-3-one?
The IUPAC name of (E)-1-pyridin-3-yloct-1-en-3-one (CID 70109374) is (E)-1-pyridin-3-yloct-1-en-3-one.
What is the SMILES notation for (E)-1-pyridin-3-yloct-1-en-3-one?
The canonical SMILES for (E)-1-pyridin-3-yloct-1-en-3-one is CCCCCC(=O)/C=C/c1cccnc1.
What is the InChIKey of (E)-1-pyridin-3-yloct-1-en-3-one?
The InChIKey is STSWYSQOVMTHRD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-3-4-7-13(15)9-8-12-6-5-10-14-11-12/h5-6,8-11H,2-4,7H2,1H3/b9-8+.
What are the key properties of (E)-1-pyridin-3-yloct-1-en-3-one?
(E)-1-pyridin-3-yloct-1-en-3-one has a molecular weight of 203.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-pyridin-3-yloct-1-en-3-one is sourced from PubChem (CID 70109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).