5-hydroxy-1-phenylhexane-1,4-dione

C12H14O3 — CID 102259650

IUPAC5-hydroxy-1-phenylhexane-1,4-dione
SMILESCC(O)C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(13)11(14)7-8-12(15)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyGCCBYMLXMUUOHS-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.60
Rot. Bonds5

About 5-hydroxy-1-phenylhexane-1,4-dione

5-hydroxy-1-phenylhexane-1,4-dione (PubChem CID 102259650) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-hydroxy-1-phenylhexane-1,4-dione.

Molecular Properties

Compound Name5-hydroxy-1-phenylhexane-1,4-dione
PubChem CID102259650
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-hydroxy-1-phenylhexane-1,4-dione
SMILESCC(O)C(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c1-9(13)11(14)7-8-12(15)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3
InChIKeyGCCBYMLXMUUOHS-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
2-methyl-5-oxo-5-phenylpentanoic acid
CID 13462808
4-chloro-1-phenylpentan-1-one
CID 14472970
1-phenylbutan-1-one
CID 10315
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
6-methyl-1-phenylheptan-1-one
CID 64505975
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
1-phenyl-4-propan-2-ylsulfonylbutan-1-one
CID 64635424
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
4-oxo-4-phenylbutanoyl chloride
CID 10932389
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylbutan-1-one;hydrobromide
CID 139638507

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-phenylhexane-1,4-dione?
The IUPAC name of 5-hydroxy-1-phenylhexane-1,4-dione (CID 102259650) is 5-hydroxy-1-phenylhexane-1,4-dione.
What is the SMILES notation for 5-hydroxy-1-phenylhexane-1,4-dione?
The canonical SMILES for 5-hydroxy-1-phenylhexane-1,4-dione is CC(O)C(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 5-hydroxy-1-phenylhexane-1,4-dione?
The InChIKey is GCCBYMLXMUUOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(13)11(14)7-8-12(15)10-5-3-2-4-6-10/h2-6,9,13H,7-8H2,1H3.
What are the key properties of 5-hydroxy-1-phenylhexane-1,4-dione?
5-hydroxy-1-phenylhexane-1,4-dione has a molecular weight of 206.24 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-phenylhexane-1,4-dione is sourced from PubChem (CID 102259650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).