1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one

C14H21NO — CID 82730843

IUPAC1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one
SMILESCCc1cccnc1C(=O)CCC(C)(C)C
InChIInChI=1S/C14H21NO/c1-5-11-7-6-10-15-13(11)12(16)8-9-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyUFQHWBHKYITNEJ-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.65
Rot. Bonds4

About 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one

1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one (PubChem CID 82730843) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one
PubChem CID82730843
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one
SMILESCCc1cccnc1C(=O)CCC(C)(C)C
InChIInChI=1S/C14H21NO/c1-5-11-7-6-10-15-13(11)12(16)8-9-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyUFQHWBHKYITNEJ-UHFFFAOYSA-N
XLogP3.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-ethyl-2-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 82729556
1-(3-ethyl-2-pyridinyl)octan-1-one
CID 82730570
ethyl 4-(3-ethyl-2-pyridinyl)-4-oxobutanoate
CID 82741416
1-(3-ethyl-2-pyridinyl)-2-methylpropan-1-one
CID 82730826
acetic acid;3-ethylpyridine-2-carboxylic acid
CID 118035690
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
2-ethyl-1-(3-ethyl-2-pyridinyl)butan-1-one
CID 82730694
1-(3-ethyl-2-pyridinyl)-2-(4-propan-2-ylphenyl)ethanone
CID 82730236
2-cyclohexyl-1-(3-ethyl-2-pyridinyl)ethanone
CID 82729797
2-(2-chloro-3-fluorophenyl)-1-(3-ethyl-2-pyridinyl)ethanone
CID 112653415
1-(3-ethyl-2-pyridinyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 82730025
2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-2-pyridinyl)ethanone
CID 82730026

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one (CID 82730843) is 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one is CCc1cccnc1C(=O)CCC(C)(C)C.
What is the InChIKey of 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one?
The InChIKey is UFQHWBHKYITNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-11-7-6-10-15-13(11)12(16)8-9-14(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one?
1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-pyridinyl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 82730843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).