5-(2-chlorophenoxy)-5-oxopentanoic acid

C11H11ClO4 — CID 57264991

IUPAC5-(2-chlorophenoxy)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C11H11ClO4/c12-8-4-1-2-5-9(8)16-11(15)7-3-6-10(13)14/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyPYHLMKXMJMSUPY-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.50
Rot. Bonds5

About 5-(2-chlorophenoxy)-5-oxopentanoic acid

5-(2-chlorophenoxy)-5-oxopentanoic acid (PubChem CID 57264991) has the molecular formula C11H11ClO4 and a molecular weight of 242.66 g/mol. Its IUPAC name is 5-(2-chlorophenoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chlorophenoxy)-5-oxopentanoic acid
PubChem CID57264991
Molecular FormulaC11H11ClO4
Molecular Weight242.66 g/mol
Exact Mass242.03
IUPAC Name5-(2-chlorophenoxy)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Oc1ccccc1Cl
InChIInChI=1S/C11H11ClO4/c12-8-4-1-2-5-9(8)16-11(15)7-3-6-10(13)14/h1-2,4-5H,3,6-7H2,(H,13,14)
InChIKeyPYHLMKXMJMSUPY-UHFFFAOYSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 3-aminopropanoate
CID 82112337
bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
(2-chlorophenyl) pent-4-enoate
CID 66826844
8-(2-ethylphenoxy)-8-oxooctanoic acid
CID 152546684
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(2-chlorophenyl) 2-aminoacetate;hydrochloride
CID 174643390
5-O-(2-chloro-5-methylphenyl) 1-O-(2-fluorophenyl) pentanedioate
CID 91692766
(2-chlorophenyl) 2-methoxyacetate
CID 542147
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(2-chlorophenoxy)-5-oxopentanoic acid (CID 57264991) is 5-(2-chlorophenoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chlorophenoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chlorophenoxy)-5-oxopentanoic acid is O=C(O)CCCC(=O)Oc1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenoxy)-5-oxopentanoic acid?
The InChIKey is PYHLMKXMJMSUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO4/c12-8-4-1-2-5-9(8)16-11(15)7-3-6-10(13)14/h1-2,4-5H,3,6-7H2,(H,13,14).
What are the key properties of 5-(2-chlorophenoxy)-5-oxopentanoic acid?
5-(2-chlorophenoxy)-5-oxopentanoic acid has a molecular weight of 242.66 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenoxy)-5-oxopentanoic acid is sourced from PubChem (CID 57264991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).