3-(4-chlorophenyl)pentanedioic acid

C11H11ClO4 — CID 607276

IUPAC3-(4-chlorophenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
InChIKeyURXVLIVRJJNJII-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.37
Rot. Bonds5

About 3-(4-chlorophenyl)pentanedioic acid

3-(4-chlorophenyl)pentanedioic acid (PubChem CID 607276) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)pentanedioic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)pentanedioic acid
PubChem CID607276
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name3-(4-chlorophenyl)pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)
InChIKeyURXVLIVRJJNJII-UHFFFAOYSA-N
XLogP2.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)pentanedioic acid?
The IUPAC name of 3-(4-chlorophenyl)pentanedioic acid (CID 607276) is 3-(4-chlorophenyl)pentanedioic acid.
What is the SMILES notation for 3-(4-chlorophenyl)pentanedioic acid?
The canonical SMILES for 3-(4-chlorophenyl)pentanedioic acid is O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)pentanedioic acid?
The InChIKey is URXVLIVRJJNJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 3-(4-chlorophenyl)pentanedioic acid?
3-(4-chlorophenyl)pentanedioic acid has a molecular weight of 242.66 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)pentanedioic acid is sourced from PubChem (CID 607276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).