2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid

C13H15ClO4 — CID 176916092

IUPAC2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid
SMILESCCC(CCc1ccc(Cl)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H15ClO4/c1-2-13(11(15)16,12(17)18)8-7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBOQKPBILKFFSJL-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.84
Rot. Bonds6

About 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid

2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid (PubChem CID 176916092) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid
PubChem CID176916092
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid
SMILESCCC(CCc1ccc(Cl)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H15ClO4/c1-2-13(11(15)16,12(17)18)8-7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyBOQKPBILKFFSJL-UHFFFAOYSA-N
XLogP2.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid (CID 176916092) is 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid is CCC(CCc1ccc(Cl)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid?
The InChIKey is BOQKPBILKFFSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-13(11(15)16,12(17)18)8-7-9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid?
2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid has a molecular weight of 270.71 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-2-ethylpropanedioic acid is sourced from PubChem (CID 176916092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).