7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione

C15H21NO2 — CID 157216244

IUPAC7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
SMILESCC(C)(C)C(=O)CCCCC(=O)c1cccnc1
InChIInChI=1S/C15H21NO2/c1-15(2,3)14(18)9-5-4-8-13(17)12-7-6-10-16-11-12/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyWYEXBOVYXXXBEH-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.44
Rot. Bonds6

About 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione

7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione (PubChem CID 157216244) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione.

Molecular Properties

Compound Name7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
PubChem CID157216244
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
SMILESCC(C)(C)C(=O)CCCCC(=O)c1cccnc1
InChIInChI=1S/C15H21NO2/c1-15(2,3)14(18)9-5-4-8-13(17)12-7-6-10-16-11-12/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyWYEXBOVYXXXBEH-UHFFFAOYSA-N
XLogP3.44
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyridin-3-ylundecan-1-one
CID 19756112
1-pyridin-3-ylpentan-1-one
CID 12648543
5-(oxan-4-yl)-1-pyridin-3-ylpentan-1-one
CID 114191877
5-ethoxy-1-pyridin-3-ylpentan-1-one
CID 121009142
7,7-diamino-1-pyridin-3-ylheptan-1-one
CID 142992432
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
2-tert-butylsulfanyl-1-pyridin-3-ylethanone
CID 65133934
methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
4-[methyl-(methylideneamino)amino]-1-pyridin-3-ylbutan-1-one
CID 134334847
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
4-(dibenzylamino)-1-pyridin-3-ylbutan-1-one
CID 166171937
3,3-dimethyl-1-pyridin-3-ylsulfonylbutan-2-one
CID 58129199

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione?
The IUPAC name of 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione (CID 157216244) is 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione.
What is the SMILES notation for 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione?
The canonical SMILES for 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione is CC(C)(C)C(=O)CCCCC(=O)c1cccnc1.
What is the InChIKey of 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione?
The InChIKey is WYEXBOVYXXXBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,3)14(18)9-5-4-8-13(17)12-7-6-10-16-11-12/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione?
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione has a molecular weight of 247.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione is sourced from PubChem (CID 157216244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).