5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid

C13H16O5 — CID 139447494

IUPAC5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
SMILESCC(CC(C)C(=O)Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-8(12(15)16)7-9(2)13(17)18-11-5-3-10(14)4-6-11/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)
InChIKeyRQTSZVSMBSFNOX-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.04
Rot. Bonds5

About 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid

5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid (PubChem CID 139447494) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
PubChem CID139447494
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid
SMILESCC(CC(C)C(=O)Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H16O5/c1-8(12(15)16)7-9(2)13(17)18-11-5-3-10(14)4-6-11/h3-6,8-9,14H,7H2,1-2H3,(H,15,16)
InChIKeyRQTSZVSMBSFNOX-UHFFFAOYSA-N
XLogP2.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(2S)-2-(hexanoylamino)-5-(4-hydroxyphenoxy)-4-methyl-5-oxopentanoic acid
CID 22861958
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-hydroxyphenyl) 2-(methylamino)propanoate
CID 77292098
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
phenyl 2-(4-hydroxyphenoxy)propanoate
CID 12919933
(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
diphenyl 2-methylbutanedioate
CID 19419895
[4-[1-(4-hydroxyphenyl)-1-phenylethyl]phenyl] 2-methylpropanoate
CID 89217434
(4-hydroxyphenyl) 2,2-diiodoacetate
CID 87220773
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid (CID 139447494) is 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid is CC(CC(C)C(=O)Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid?
The InChIKey is RQTSZVSMBSFNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(12(15)16)7-9(2)13(17)18-11-5-3-10(14)4-6-11/h3-6,8-9,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid?
5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenoxy)-2,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 139447494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).