4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one

C14H19NO3 — CID 59556121

IUPAC4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one
SMILESCC(C)(O)c1ccc(C2(O)CCC(=O)CC2)nc1
InChIInChI=1S/C14H19NO3/c1-13(2,17)10-3-4-12(15-9-10)14(18)7-5-11(16)6-8-14/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyFPOXOBLIODEXIV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.64
Rot. Bonds2

About 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one

4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one (PubChem CID 59556121) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one
PubChem CID59556121
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one
SMILESCC(C)(O)c1ccc(C2(O)CCC(=O)CC2)nc1
InChIInChI=1S/C14H19NO3/c1-13(2,17)10-3-4-12(15-9-10)14(18)7-5-11(16)6-8-14/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyFPOXOBLIODEXIV-UHFFFAOYSA-N
XLogP1.64
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one (CID 59556121) is 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one is CC(C)(O)c1ccc(C2(O)CCC(=O)CC2)nc1.
What is the InChIKey of 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one?
The InChIKey is FPOXOBLIODEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-13(2,17)10-3-4-12(15-9-10)14(18)7-5-11(16)6-8-14/h3-4,9,17-18H,5-8H2,1-2H3.
What are the key properties of 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one?
4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one has a molecular weight of 249.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]cyclohexan-1-one is sourced from PubChem (CID 59556121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).