1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one

C17H27NO2 — CID 153294435

IUPAC1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CCCOc1ccc(C(=O)C(C)(C)C)nc1
InChIInChI=1S/C17H27NO2/c1-16(2,3)10-7-11-20-13-8-9-14(18-12-13)15(19)17(4,5)6/h8-9,12H,7,10-11H2,1-6H3
InChIKeyNVPXLBZOKWFXDN-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.52
Rot. Bonds5

About 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one

1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one (PubChem CID 153294435) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one
PubChem CID153294435
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)CCCOc1ccc(C(=O)C(C)(C)C)nc1
InChIInChI=1S/C17H27NO2/c1-16(2,3)10-7-11-20-13-8-9-14(18-12-13)15(19)17(4,5)6/h8-9,12H,7,10-11H2,1-6H3
InChIKeyNVPXLBZOKWFXDN-UHFFFAOYSA-N
XLogP4.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.52
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-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-pyridinyl]ethanone
CID 112587862
1-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone
CID 142409466
5-(3-cyano-3-methylbutoxy)pyridine-2-carboxylic acid
CID 79794074
1-[5-(4-aminobutoxy)-2-pyridinyl]ethanone;ethane
CID 142409465
2,2-dimethyl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-1-one
CID 118431522
2-bromo-5-(3,3-dimethylbutoxy)pyridine
CID 102670859
methyl 5-(2-methoxyethoxy)pyridine-2-carboxylate
CID 66665588
5-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 79793898
1-(5-octoxy-2-pyridinyl)propan-1-one
CID 112583834
1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
CID 83119690
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one (CID 153294435) is 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one is CC(C)(C)CCCOc1ccc(C(=O)C(C)(C)C)nc1.
What is the InChIKey of 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one?
The InChIKey is NVPXLBZOKWFXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-16(2,3)10-7-11-20-13-8-9-14(18-12-13)15(19)17(4,5)6/h8-9,12H,7,10-11H2,1-6H3.
What are the key properties of 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one?
1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one has a molecular weight of 277.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4-dimethylpentoxy)-2-pyridinyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 153294435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).