propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate

C12H16O4 — CID 22283713

IUPACpropyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
SMILESCCCOC(=O)C(O)c1ccc(C)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-6-16-12(15)11(14)9-5-4-8(2)10(13)7-9/h4-5,7,11,13-14H,3,6H2,1-2H3
InChIKeyYYSFROXRHUCJDF-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.69
Rot. Bonds4

About propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate

propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate (PubChem CID 22283713) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate.

Molecular Properties

Compound Namepropyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
PubChem CID22283713
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namepropyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
SMILESCCCOC(=O)C(O)c1ccc(C)c(O)c1
InChIInChI=1S/C12H16O4/c1-3-6-16-12(15)11(14)9-5-4-8(2)10(13)7-9/h4-5,7,11,13-14H,3,6H2,1-2H3
InChIKeyYYSFROXRHUCJDF-UHFFFAOYSA-N
XLogP1.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
nonyl 2-hydroxy-2-(4-hydroxyphenyl)acetate
CID 67727655
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
5-(1-hydroxybutyl)-2-methylphenol
CID 88978694
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl 2-hydroxy-2-phenylacetate
CID 90673198

Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate?
The IUPAC name of propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate (CID 22283713) is propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate.
What is the SMILES notation for propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate?
The canonical SMILES for propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate is CCCOC(=O)C(O)c1ccc(C)c(O)c1.
What is the InChIKey of propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate?
The InChIKey is YYSFROXRHUCJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-6-16-12(15)11(14)9-5-4-8(2)10(13)7-9/h4-5,7,11,13-14H,3,6H2,1-2H3.
What are the key properties of propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate?
propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate is sourced from PubChem (CID 22283713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).