ethane;1-phenylpropane-1,2-dione

C11H14O2 — CID 91588764

IUPACethane;1-phenylpropane-1,2-dione
SMILESCC.CC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H8O2.C2H6/c1-7(10)9(11)8-5-3-2-4-6-8;1-2/h2-6H,1H3;1-2H3
InChIKeyHXUVLVQUJXIKMX-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.48
Rot. Bonds2

About ethane;1-phenylpropane-1,2-dione

ethane;1-phenylpropane-1,2-dione (PubChem CID 91588764) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is ethane;1-phenylpropane-1,2-dione.

Molecular Properties

Compound Nameethane;1-phenylpropane-1,2-dione
PubChem CID91588764
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Nameethane;1-phenylpropane-1,2-dione
SMILESCC.CC(=O)C(=O)c1ccccc1
InChIInChI=1S/C9H8O2.C2H6/c1-7(10)9(11)8-5-3-2-4-6-8;1-2/h2-6H,1H3;1-2H3
InChIKeyHXUVLVQUJXIKMX-UHFFFAOYSA-N
XLogP2.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
2-methylidene-1-phenylbutane-1,3-dione
CID 11344281
ethane;1-phenylethanone;propan-2-one
CID 91456675
diphenylmethanone;ethane
CID 158014879
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
bis(1,2-diphenylethane-1,2-dione);silylidenezirconium
CID 158973097
ethane;molecular hydrogen;1-phenylethanone
CID 143067772

Frequently Asked Questions

What is the IUPAC name of ethane;1-phenylpropane-1,2-dione?
The IUPAC name of ethane;1-phenylpropane-1,2-dione (CID 91588764) is ethane;1-phenylpropane-1,2-dione.
What is the SMILES notation for ethane;1-phenylpropane-1,2-dione?
The canonical SMILES for ethane;1-phenylpropane-1,2-dione is CC.CC(=O)C(=O)c1ccccc1.
What is the InChIKey of ethane;1-phenylpropane-1,2-dione?
The InChIKey is HXUVLVQUJXIKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C2H6/c1-7(10)9(11)8-5-3-2-4-6-8;1-2/h2-6H,1H3;1-2H3.
What are the key properties of ethane;1-phenylpropane-1,2-dione?
ethane;1-phenylpropane-1,2-dione has a molecular weight of 178.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-phenylpropane-1,2-dione is sourced from PubChem (CID 91588764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).