3-chloro-3-ethyl-1-phenylpentane-1,2-dione

C13H15ClO2 — CID 91703596

IUPAC3-chloro-3-ethyl-1-phenylpentane-1,2-dione
SMILESCCC(Cl)(CC)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H15ClO2/c1-3-13(14,4-2)12(16)11(15)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyJNPYCFQXOXPITH-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.24
Rot. Bonds5

About 3-chloro-3-ethyl-1-phenylpentane-1,2-dione

3-chloro-3-ethyl-1-phenylpentane-1,2-dione (PubChem CID 91703596) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 3-chloro-3-ethyl-1-phenylpentane-1,2-dione.

Molecular Properties

Compound Name3-chloro-3-ethyl-1-phenylpentane-1,2-dione
PubChem CID91703596
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name3-chloro-3-ethyl-1-phenylpentane-1,2-dione
SMILESCCC(Cl)(CC)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C13H15ClO2/c1-3-13(14,4-2)12(16)11(15)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
InChIKeyJNPYCFQXOXPITH-UHFFFAOYSA-N
XLogP3.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-methyl-1-phenylbutane-1,2-dione
CID 125490903
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620
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;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 2781162
2-methylidene-1-phenylbutan-1-one
CID 11788458
4,4-dimethyl-1-phenylpentane-1,2,3-trione
CID 13494400
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-ethyl-1-phenylpentane-1,2-dione?
The IUPAC name of 3-chloro-3-ethyl-1-phenylpentane-1,2-dione (CID 91703596) is 3-chloro-3-ethyl-1-phenylpentane-1,2-dione.
What is the SMILES notation for 3-chloro-3-ethyl-1-phenylpentane-1,2-dione?
The canonical SMILES for 3-chloro-3-ethyl-1-phenylpentane-1,2-dione is CCC(Cl)(CC)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 3-chloro-3-ethyl-1-phenylpentane-1,2-dione?
The InChIKey is JNPYCFQXOXPITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-3-13(14,4-2)12(16)11(15)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 3-chloro-3-ethyl-1-phenylpentane-1,2-dione?
3-chloro-3-ethyl-1-phenylpentane-1,2-dione has a molecular weight of 238.71 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-ethyl-1-phenylpentane-1,2-dione is sourced from PubChem (CID 91703596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).