5-(3,5-dimethylphenoxy)-5-oxopentanoic acid

C13H16O4 — CID 94263257

IUPAC5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
SMILESCc1cc(C)cc(OC(=O)CCCC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9-6-10(2)8-11(7-9)17-13(16)5-3-4-12(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyOQOYSHKXQMSDKF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.46
Rot. Bonds5

About 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid

5-(3,5-dimethylphenoxy)-5-oxopentanoic acid (PubChem CID 94263257) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
PubChem CID94263257
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
SMILESCc1cc(C)cc(OC(=O)CCCC(=O)O)c1
InChIInChI=1S/C13H16O4/c1-9-6-10(2)8-11(7-9)17-13(16)5-3-4-12(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKeyOQOYSHKXQMSDKF-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.46
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

bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
bis(3-methylphenyl) pentanedioate
CID 70246036
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
bis(3,5-dihydroxyphenyl) pentanedioate
CID 54168599
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid?
The IUPAC name of 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid (CID 94263257) is 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid.
What is the SMILES notation for 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid?
The canonical SMILES for 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid is Cc1cc(C)cc(OC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid?
The InChIKey is OQOYSHKXQMSDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-6-10(2)8-11(7-9)17-13(16)5-3-4-12(14)15/h6-8H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid?
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylphenoxy)-5-oxopentanoic acid is sourced from PubChem (CID 94263257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).