1-(4-chlorophenyl)-2,2-diethoxyethanone

C12H15ClO3 — CID 3016855

IUPAC1-(4-chlorophenyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,12H,3-4H2,1-2H3
InChIKeyRMLXSFOEZDXKEK-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.92
Rot. Bonds6

About 1-(4-chlorophenyl)-2,2-diethoxyethanone

1-(4-chlorophenyl)-2,2-diethoxyethanone (PubChem CID 3016855) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2,2-diethoxyethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2,2-diethoxyethanone
PubChem CID3016855
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name1-(4-chlorophenyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,12H,3-4H2,1-2H3
InChIKeyRMLXSFOEZDXKEK-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2,2-diethoxyethanone?
The IUPAC name of 1-(4-chlorophenyl)-2,2-diethoxyethanone (CID 3016855) is 1-(4-chlorophenyl)-2,2-diethoxyethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2,2-diethoxyethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2,2-diethoxyethanone is CCOC(OCC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2,2-diethoxyethanone?
The InChIKey is RMLXSFOEZDXKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-3-15-12(16-4-2)11(14)9-5-7-10(13)8-6-9/h5-8,12H,3-4H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2,2-diethoxyethanone?
1-(4-chlorophenyl)-2,2-diethoxyethanone has a molecular weight of 242.70 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2,2-diethoxyethanone is sourced from PubChem (CID 3016855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).