2-hydroxy-2-phenacylcyclohexane-1,3-dione

C14H14O4 — CID 102358186

IUPAC2-hydroxy-2-phenacylcyclohexane-1,3-dione
SMILESO=C(CC1(O)C(=O)CCCC1=O)c1ccccc1
InChIInChI=1S/C14H14O4/c15-11(10-5-2-1-3-6-10)9-14(18)12(16)7-4-8-13(14)17/h1-3,5-6,18H,4,7-9H2
InChIKeyIWMWIPAFFYTOSX-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.31
Rot. Bonds3

About 2-hydroxy-2-phenacylcyclohexane-1,3-dione

2-hydroxy-2-phenacylcyclohexane-1,3-dione (PubChem CID 102358186) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-hydroxy-2-phenacylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-2-phenacylcyclohexane-1,3-dione
PubChem CID102358186
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-hydroxy-2-phenacylcyclohexane-1,3-dione
SMILESO=C(CC1(O)C(=O)CCCC1=O)c1ccccc1
InChIInChI=1S/C14H14O4/c15-11(10-5-2-1-3-6-10)9-14(18)12(16)7-4-8-13(14)17/h1-3,5-6,18H,4,7-9H2
InChIKeyIWMWIPAFFYTOSX-UHFFFAOYSA-N
XLogP1.31
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenacylcyclopentane-1-sulfonic acid
CID 161345529
2-methyl-2-(3-oxo-3-phenylpropyl)cyclopentane-1,3-dione
CID 24807565
4-hydroxy-5-methyl-4-phenacyl-2-phenylpyrazol-3-one
CID 122224342
(3R)-3-hydroxy-5-methyl-3-phenacyl-1H-indol-2-one
CID 682358
2-(1-nitrocyclopentyl)-1-phenylethanone
CID 163213502
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(1-phenacylcyclopropyl) benzoate
CID 10660387

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenacylcyclohexane-1,3-dione?
The IUPAC name of 2-hydroxy-2-phenacylcyclohexane-1,3-dione (CID 102358186) is 2-hydroxy-2-phenacylcyclohexane-1,3-dione.
What is the SMILES notation for 2-hydroxy-2-phenacylcyclohexane-1,3-dione?
The canonical SMILES for 2-hydroxy-2-phenacylcyclohexane-1,3-dione is O=C(CC1(O)C(=O)CCCC1=O)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-phenacylcyclohexane-1,3-dione?
The InChIKey is IWMWIPAFFYTOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c15-11(10-5-2-1-3-6-10)9-14(18)12(16)7-4-8-13(14)17/h1-3,5-6,18H,4,7-9H2.
What are the key properties of 2-hydroxy-2-phenacylcyclohexane-1,3-dione?
2-hydroxy-2-phenacylcyclohexane-1,3-dione has a molecular weight of 246.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenacylcyclohexane-1,3-dione is sourced from PubChem (CID 102358186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).