ethane;methyl 2-benzoyl-4-oxopentanoate

C15H20O4 — CID 91281655

IUPACethane;methyl 2-benzoyl-4-oxopentanoate
SMILESCC.COC(=O)C(CC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C13H14O4.C2H6/c1-9(14)8-11(13(16)17-2)12(15)10-6-4-3-5-7-10;1-2/h3-7,11H,8H2,1-2H3;1-2H3
InChIKeyYJQAJPYAGNUUIZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.66
Rot. Bonds5

About ethane;methyl 2-benzoyl-4-oxopentanoate

ethane;methyl 2-benzoyl-4-oxopentanoate (PubChem CID 91281655) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethane;methyl 2-benzoyl-4-oxopentanoate.

Molecular Properties

Compound Nameethane;methyl 2-benzoyl-4-oxopentanoate
PubChem CID91281655
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethane;methyl 2-benzoyl-4-oxopentanoate
SMILESCC.COC(=O)C(CC(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C13H14O4.C2H6/c1-9(14)8-11(13(16)17-2)12(15)10-6-4-3-5-7-10;1-2/h3-7,11H,8H2,1-2H3;1-2H3
InChIKeyYJQAJPYAGNUUIZ-UHFFFAOYSA-N
XLogP2.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
benzyl (2R)-2-benzoyl-4-oxopentanoate
CID 124636455
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
methyl 2-(4-fluorobenzoyl)-4-(4-fluorophenyl)-4-oxobutanoate
CID 101230887
methyl 2-bromo-3-oxo-3-phenylpropanoate
CID 71438799
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
1,2-diphenylpentane-1,4-dione
CID 13184730
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
1-O-(1,3-dioxo-1,3-diphenylpropan-2-yl) 4-O-methyl 2,3-dihydroxybutanedioate
CID 141186850
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-benzoyl-4-oxopentanoate?
The IUPAC name of ethane;methyl 2-benzoyl-4-oxopentanoate (CID 91281655) is ethane;methyl 2-benzoyl-4-oxopentanoate.
What is the SMILES notation for ethane;methyl 2-benzoyl-4-oxopentanoate?
The canonical SMILES for ethane;methyl 2-benzoyl-4-oxopentanoate is CC.COC(=O)C(CC(C)=O)C(=O)c1ccccc1.
What is the InChIKey of ethane;methyl 2-benzoyl-4-oxopentanoate?
The InChIKey is YJQAJPYAGNUUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4.C2H6/c1-9(14)8-11(13(16)17-2)12(15)10-6-4-3-5-7-10;1-2/h3-7,11H,8H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-benzoyl-4-oxopentanoate?
ethane;methyl 2-benzoyl-4-oxopentanoate has a molecular weight of 264.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-benzoyl-4-oxopentanoate is sourced from PubChem (CID 91281655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).