1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane

C16H27NO — CID 160925483

IUPAC1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane
SMILESCC.CC(=O)c1nc(C(C)C)ccc1C(C)(C)C
InChIInChI=1S/C14H21NO.C2H6/c1-9(2)12-8-7-11(14(4,5)6)13(15-12)10(3)16;1-2/h7-9H,1-6H3;1-2H3
InChIKeySSOUMKKOPUWFAX-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.73
Rot. Bonds2

About 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane

1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane (PubChem CID 160925483) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane.

Molecular Properties

Compound Name1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane
PubChem CID160925483
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane
SMILESCC.CC(=O)c1nc(C(C)C)ccc1C(C)(C)C
InChIInChI=1S/C14H21NO.C2H6/c1-9(2)12-8-7-11(14(4,5)6)13(15-12)10(3)16;1-2/h7-9H,1-6H3;1-2H3
InChIKeySSOUMKKOPUWFAX-UHFFFAOYSA-N
XLogP4.73
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Benzoylpyridine
CID 7038
2-Acetyl-6-methylpyridine
CID 138872
2,6-Diacetylpyridine
CID 70790
2-Phenyl-1-(pyridin-2-yl)ethan-1-one
CID 256073
2-Acetyl-4-isopropylpyridine
CID 529345
2,7,7-trimethyl-7,8-dihydro-5(6H)-quinolinone
CID 5055591
(6-Bromo-2-pyridinyl)(4-methylphenyl)methanone
CID 13191750
1-(2,4,6-Trimethylpyridin-3-yl)ethan-1-one
CID 268124
1-(5-Methyl-2-pyridinyl)ethanone
CID 13068663
7-Amino-2-methylquinoline-5,8-dione
CID 10976237
1-(3-(2-(6-Methylpyridin-2-yl)ethynyl)phenyl)ethanone
CID 18763228
4,6-Dimethylpyridine-2-carbaldehyde
CID 225519

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane?
The IUPAC name of 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane (CID 160925483) is 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane.
What is the SMILES notation for 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane?
The canonical SMILES for 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane is CC.CC(=O)c1nc(C(C)C)ccc1C(C)(C)C.
What is the InChIKey of 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane?
The InChIKey is SSOUMKKOPUWFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C2H6/c1-9(2)12-8-7-11(14(4,5)6)13(15-12)10(3)16;1-2/h7-9H,1-6H3;1-2H3.
What are the key properties of 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane?
1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane has a molecular weight of 249.40 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-6-propan-2-yl-2-pyridinyl)ethanone;ethane is sourced from PubChem (CID 160925483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).