(4-chlorophenyl) 2-ethylbutanoate

C12H15ClO2 — CID 836786

IUPAC(4-chlorophenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-3-9(4-2)12(14)15-11-7-5-10(13)6-8-11/h5-9H,3-4H2,1-2H3
InChIKeyKELFKEIDEDFIPX-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.68
Rot. Bonds4

About (4-chlorophenyl) 2-ethylbutanoate

(4-chlorophenyl) 2-ethylbutanoate (PubChem CID 836786) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is (4-chlorophenyl) 2-ethylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 2-ethylbutanoate
PubChem CID836786
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name(4-chlorophenyl) 2-ethylbutanoate
SMILESCCC(CC)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO2/c1-3-9(4-2)12(14)15-11-7-5-10(13)6-8-11/h5-9H,3-4H2,1-2H3
InChIKeyKELFKEIDEDFIPX-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 2-ethylbutanoate?
The IUPAC name of (4-chlorophenyl) 2-ethylbutanoate (CID 836786) is (4-chlorophenyl) 2-ethylbutanoate.
What is the SMILES notation for (4-chlorophenyl) 2-ethylbutanoate?
The canonical SMILES for (4-chlorophenyl) 2-ethylbutanoate is CCC(CC)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 2-ethylbutanoate?
The InChIKey is KELFKEIDEDFIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-9(4-2)12(14)15-11-7-5-10(13)6-8-11/h5-9H,3-4H2,1-2H3.
What are the key properties of (4-chlorophenyl) 2-ethylbutanoate?
(4-chlorophenyl) 2-ethylbutanoate has a molecular weight of 226.70 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 2-ethylbutanoate is sourced from PubChem (CID 836786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).