3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one

C14H21NO — CID 24723559

IUPAC3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
SMILESCC(CC(=O)c1ccccn1)CC(C)(C)C
InChIInChI=1S/C14H21NO/c1-11(10-14(2,3)4)9-13(16)12-7-5-6-8-15-12/h5-8,11H,9-10H2,1-4H3
InChIKeyBKDGDIQBNHZNMM-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.73
Rot. Bonds4

About 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one

3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one (PubChem CID 24723559) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
PubChem CID24723559
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one
SMILESCC(CC(=O)c1ccccn1)CC(C)(C)C
InChIInChI=1S/C14H21NO/c1-11(10-14(2,3)4)9-13(16)12-7-5-6-8-15-12/h5-8,11H,9-10H2,1-4H3
InChIKeyBKDGDIQBNHZNMM-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
(3S)-3-amino-4-methyl-1-pyridin-2-ylpentan-1-one
CID 89242036
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
4-methyl-1-pyridin-2-ylpentane-1,3-dione
CID 63319425
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
(2S)-2-methyl-4-oxo-N-[(1S)-1-phenylethyl]-4-pyridin-2-ylbutanamide
CID 10040229
N-[2,3-dimethyl-3-(pyridine-2-carbonylamino)butan-2-yl]pyridine-2-carboxamide
CID 15860605
butane;ethane;1-pyridin-2-ylpropan-1-one
CID 144892300
1-(1-ethylimidazol-2-yl)-3,5,5-trimethylhexan-1-one
CID 114973012
5,5-dimethyl-3-pyridin-2-ylhexanoic acid
CID 71168510
3-amino-1-pyridin-2-ylpropan-1-one
CID 45079500
1-pyridin-2-ylethanone;1-pyridin-2-ylpropan-1-one
CID 89479479

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one (CID 24723559) is 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one is CC(CC(=O)c1ccccn1)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one?
The InChIKey is BKDGDIQBNHZNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-11(10-14(2,3)4)9-13(16)12-7-5-6-8-15-12/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one?
3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-pyridin-2-ylhexan-1-one is sourced from PubChem (CID 24723559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).