1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione

C13H16O3 — CID 66764212

IUPAC1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione
SMILESCCC(C)C(=O)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-3-9(2)12(15)8-13(16)10-4-6-11(14)7-5-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyVBGOLOOYXYNZJX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.58
Rot. Bonds5

About 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione

1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione (PubChem CID 66764212) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione
PubChem CID66764212
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione
SMILESCCC(C)C(=O)CC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H16O3/c1-3-9(2)12(15)8-13(16)10-4-6-11(14)7-5-10/h4-7,9,14H,3,8H2,1-2H3
InChIKeyVBGOLOOYXYNZJX-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-3-oxo-N'-propanoylpropanehydrazide
CID 59961338
ethane;1-(4-hydroxyphenyl)propan-1-one
CID 144611752
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
2-(ethylamino)-1-(4-hydroxyphenyl)butan-1-one
CID 141149371
1-(4-hydroxyphenyl)-2-[methyl(2-methylbutyl)amino]ethanone
CID 43796166
1-(4-hydroxyphenyl)-3-iminobutan-1-one
CID 163876053
4-amino-1-(4-hydroxyphenyl)pentan-1-one
CID 155205061
N-butan-2-yl-4-hydroxy-N-methylbenzamide
CID 43273177
(5S)-5-methylheptane-2,4-dione
CID 59270261
N-[2-(4-hydroxyphenyl)-2-oxoethyl]-4-methylpentanamide
CID 53360343
2-[bis(2-methylpropyl)amino]-1-(4-hydroxyphenyl)ethanone
CID 60678370

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione?
The IUPAC name of 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione (CID 66764212) is 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione.
What is the SMILES notation for 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione?
The canonical SMILES for 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione is CCC(C)C(=O)CC(=O)c1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione?
The InChIKey is VBGOLOOYXYNZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-3-9(2)12(15)8-13(16)10-4-6-11(14)7-5-10/h4-7,9,14H,3,8H2,1-2H3.
What are the key properties of 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione?
1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione has a molecular weight of 220.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-4-methylhexane-1,3-dione is sourced from PubChem (CID 66764212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).