[3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate

C16H16O4 — CID 71665373

IUPAC[3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(Oc2cc(C)cc(O)c2)c1
InChIInChI=1S/C16H16O4/c1-10-4-13(18)8-14(5-10)20-16-7-11(2)6-15(9-16)19-12(3)17/h4-9,18H,1-3H3
InChIKeyUJCMPZMRBLESDO-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.73
Rot. Bonds3

About [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate

[3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate (PubChem CID 71665373) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate.

Molecular Properties

Compound Name[3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate
PubChem CID71665373
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(Oc2cc(C)cc(O)c2)c1
InChIInChI=1S/C16H16O4/c1-10-4-13(18)8-14(5-10)20-16-7-11(2)6-15(9-16)19-12(3)17/h4-9,18H,1-3H3
InChIKeyUJCMPZMRBLESDO-UHFFFAOYSA-N
XLogP3.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate?
The IUPAC name of [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate (CID 71665373) is [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate.
What is the SMILES notation for [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate?
The canonical SMILES for [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate is CC(=O)Oc1cc(C)cc(Oc2cc(C)cc(O)c2)c1.
What is the InChIKey of [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate?
The InChIKey is UJCMPZMRBLESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10-4-13(18)8-14(5-10)20-16-7-11(2)6-15(9-16)19-12(3)17/h4-9,18H,1-3H3.
What are the key properties of [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate?
[3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate has a molecular weight of 272.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-5-methylphenoxy)-5-methylphenyl] acetate is sourced from PubChem (CID 71665373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).