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

C12H16O5 — CID 54017082

IUPACpropyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
SMILESCCCOC(=O)C(O)c1ccc(O)c(OC)c1
InChIInChI=1S/C12H16O5/c1-3-6-17-12(15)11(14)8-4-5-9(13)10(7-8)16-2/h4-5,7,11,13-14H,3,6H2,1-2H3
InChIKeyKWJBOVHRSLGMGB-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.39
Rot. Bonds5

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

propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate (PubChem CID 54017082) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate.

Molecular Properties

Compound Namepropyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
PubChem CID54017082
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namepropyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
SMILESCCCOC(=O)C(O)c1ccc(O)c(OC)c1
InChIInChI=1S/C12H16O5/c1-3-6-17-12(15)11(14)8-4-5-9(13)10(7-8)16-2/h4-5,7,11,13-14H,3,6H2,1-2H3
InChIKeyKWJBOVHRSLGMGB-UHFFFAOYSA-N
XLogP1.39
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 22339410
propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
CID 22283713
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
N-(2-aminoethyl)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide;hydrochloride
CID 170901975
methyl 2-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]prop-2-enoate
CID 11207139
4-[(1R)-1-aminopropyl]-2-methoxyphenol;hydrochloride
CID 171203078
4-[amino(methoxy)methyl]-2-methoxyphenol
CID 89378154
4-[(1R)-1-aminopentyl]-2-methoxyphenol;hydrochloride
CID 171203083
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
4-[amino(diethoxyphosphoryl)methyl]-2-methoxyphenol
CID 102231282

Frequently Asked Questions

What is the IUPAC name of propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate?
The IUPAC name of propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate (CID 54017082) is propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate.
What is the SMILES notation for propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate?
The canonical SMILES for propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate is CCCOC(=O)C(O)c1ccc(O)c(OC)c1.
What is the InChIKey of propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate?
The InChIKey is KWJBOVHRSLGMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-6-17-12(15)11(14)8-4-5-9(13)10(7-8)16-2/h4-5,7,11,13-14H,3,6H2,1-2H3.
What are the key properties of propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate?
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate has a molecular weight of 240.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate is sourced from PubChem (CID 54017082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).