1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione

C15H12O3 — CID 10354535

IUPAC1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
SMILESO=C(CC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1)c1ccccc1O
InChIInChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2/i1+1,2+1,3+1,6+1,7+1,11+1
InChIKeyOABFIJGAEVKMJP-UJVDBDNBSA-N
MW246.21 g/mol
LogP2.85
Rot. Bonds4

About 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione

1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione (PubChem CID 10354535) has the molecular formula C15H12O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
PubChem CID10354535
Molecular FormulaC15H12O3
Molecular Weight246.21 g/mol
Exact Mass246.10
IUPAC Name1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
SMILESO=C(CC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1)c1ccccc1O
InChIInChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2/i1+1,2+1,3+1,6+1,7+1,11+1
InChIKeyOABFIJGAEVKMJP-UJVDBDNBSA-N
XLogP2.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.85
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

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(5-acetyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 10107801
1-(5-ethyl-2-hydroxyphenyl)-3-phenylpropane-1,3-dione
CID 11747586
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
1-(2-hydroxy-4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 11414548
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
benzene;2-hydroxy-1-phenylethanone
CID 174663024
1-(2-hydroxyphenyl)-3-[6-[3-(2-hydroxyphenyl)-3-oxopropanoyl]-2-pyridinyl]propane-1,3-dione
CID 102441165
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
azane;2-hydroxy-1-phenylethanone
CID 161228887
3-[2-(2-carboxyacetyl)phenyl]-3-oxopropanoic acid
CID 141323218

Frequently Asked Questions

What is the IUPAC name of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
The IUPAC name of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione (CID 10354535) is 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione is O=C(CC(=O)[13c]1[13cH][13cH][13cH][13cH][13cH]1)c1ccccc1O.
What is the InChIKey of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
The InChIKey is OABFIJGAEVKMJP-UJVDBDNBSA-N. The full InChI is InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2/i1+1,2+1,3+1,6+1,7+1,11+1.
What are the key properties of 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione?
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione has a molecular weight of 246.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione is sourced from PubChem (CID 10354535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).