5-methyl-1-pyridin-3-ylheptan-3-one

C13H19NO — CID 105091617

IUPAC5-methyl-1-pyridin-3-ylheptan-3-one
SMILESCCC(C)CC(=O)CCc1cccnc1
InChIInChI=1S/C13H19NO/c1-3-11(2)9-13(15)7-6-12-5-4-8-14-10-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyPVVPXMDRLBYBPV-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.02
Rot. Bonds6

About 5-methyl-1-pyridin-3-ylheptan-3-one

5-methyl-1-pyridin-3-ylheptan-3-one (PubChem CID 105091617) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 5-methyl-1-pyridin-3-ylheptan-3-one.

Molecular Properties

Compound Name5-methyl-1-pyridin-3-ylheptan-3-one
PubChem CID105091617
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name5-methyl-1-pyridin-3-ylheptan-3-one
SMILESCCC(C)CC(=O)CCc1cccnc1
InChIInChI=1S/C13H19NO/c1-3-11(2)9-13(15)7-6-12-5-4-8-14-10-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3
InChIKeyPVVPXMDRLBYBPV-UHFFFAOYSA-N
XLogP3.02
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-methyl-1-pyridin-3-ylheptan-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

6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
4-methyl-1-pyridin-3-ylheptan-3-one
CID 107891307
7-methyl-1-pyridin-3-yloctan-4-one
CID 70095682
1-(3-aminophenyl)-5-methylheptan-3-one
CID 116603308
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
2-(butan-2-ylamino)acetic acid;3-pyridin-3-ylpropanoic acid
CID 67301169
N-(2-ethylbutyl)-3-pyridin-3-ylpropanamide
CID 115612776
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
CID 105081292

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pyridin-3-ylheptan-3-one?
The IUPAC name of 5-methyl-1-pyridin-3-ylheptan-3-one (CID 105091617) is 5-methyl-1-pyridin-3-ylheptan-3-one.
What is the SMILES notation for 5-methyl-1-pyridin-3-ylheptan-3-one?
The canonical SMILES for 5-methyl-1-pyridin-3-ylheptan-3-one is CCC(C)CC(=O)CCc1cccnc1.
What is the InChIKey of 5-methyl-1-pyridin-3-ylheptan-3-one?
The InChIKey is PVVPXMDRLBYBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-11(2)9-13(15)7-6-12-5-4-8-14-10-12/h4-5,8,10-11H,3,6-7,9H2,1-2H3.
What are the key properties of 5-methyl-1-pyridin-3-ylheptan-3-one?
5-methyl-1-pyridin-3-ylheptan-3-one has a molecular weight of 205.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pyridin-3-ylheptan-3-one is sourced from PubChem (CID 105091617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).