(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one

C15H23NO — CID 58300260

IUPAC(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one
SMILESCC(C)[C@H](Cc1cccnc1)C(=O)C(C)(C)C
InChIInChI=1S/C15H23NO/c1-11(2)13(14(17)15(3,4)5)9-12-7-6-8-16-10-12/h6-8,10-11,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyFFQUSNYMJRPLIW-ZDUSSCGKSA-N
MW233.36 g/mol
LogP3.51
Rot. Bonds4

About (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one

(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one (PubChem CID 58300260) has the molecular formula C15H23NO and a molecular weight of 233.36 g/mol. Its IUPAC name is (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one.

Molecular Properties

Compound Name(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one
PubChem CID58300260
Molecular FormulaC15H23NO
Molecular Weight233.36 g/mol
Exact Mass233.18
IUPAC Name(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one
SMILESCC(C)[C@H](Cc1cccnc1)C(=O)C(C)(C)C
InChIInChI=1S/C15H23NO/c1-11(2)13(14(17)15(3,4)5)9-12-7-6-8-16-10-12/h6-8,10-11,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyFFQUSNYMJRPLIW-ZDUSSCGKSA-N
XLogP3.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
(4S)-2,2-dimethyl-4-(pyridin-3-ylamino)pentan-3-one
CID 71023963
3-(aminomethyl)-4-methyl-1-pyridin-3-ylpentan-2-one
CID 116573963
iron(3+);tris(3-(pyridin-3-ylmethyl)pentane-2,4-dione)
CID 159970189
1-pyridin-3-ylpropane-2-sulfonic acid
CID 162352665
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
(2S)-2-amino-3,3-dimethyl-N-propan-2-yl-N-(pyridin-3-ylmethyl)butanamide
CID 61164190
2-(2-aminoethyl)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 112515558
diethyl 2-(1-pyridin-3-ylpropan-2-yl)propanedioate
CID 67382967
3-methoxy-3-methyl-1-pyridin-3-ylbutan-2-ol
CID 104736155
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
3-(methylamino)-4-pyridin-3-ylbutan-2-one
CID 22974289

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one?
The IUPAC name of (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one (CID 58300260) is (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one.
What is the SMILES notation for (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one?
The canonical SMILES for (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one is CC(C)[C@H](Cc1cccnc1)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one?
The InChIKey is FFQUSNYMJRPLIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO/c1-11(2)13(14(17)15(3,4)5)9-12-7-6-8-16-10-12/h6-8,10-11,13H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one?
(4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one has a molecular weight of 233.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,5-trimethyl-4-(pyridin-3-ylmethyl)hexan-3-one is sourced from PubChem (CID 58300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).