(2,6-dimethylphenyl) 2-phenoxyacetate

C16H16O3 — CID 678664

IUPAC(2,6-dimethylphenyl) 2-phenoxyacetate
SMILESCc1cccc(C)c1OC(=O)COc1ccccc1
InChIInChI=1S/C16H16O3/c1-12-7-6-8-13(2)16(12)19-15(17)11-18-14-9-4-3-5-10-14/h3-10H,11H2,1-2H3
InChIKeyUBYWEEJPZUIVMH-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.29
Rot. Bonds4

About (2,6-dimethylphenyl) 2-phenoxyacetate

(2,6-dimethylphenyl) 2-phenoxyacetate (PubChem CID 678664) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-phenoxyacetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-phenoxyacetate
PubChem CID678664
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(2,6-dimethylphenyl) 2-phenoxyacetate
SMILESCc1cccc(C)c1OC(=O)COc1ccccc1
InChIInChI=1S/C16H16O3/c1-12-7-6-8-13(2)16(12)19-15(17)11-18-14-9-4-3-5-10-14/h3-10H,11H2,1-2H3
InChIKeyUBYWEEJPZUIVMH-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838
phenyl 2-(4-ethylphenoxy)acetate
CID 19178986
methyl 2-phenoxyethaneperoxoate
CID 57363881
(2-phenoxyacetyl) butanoate
CID 91385395
(2,3-dimethylphenyl) 2-(4-methoxyphenoxy)acetate
CID 4927357
(2-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178987
1,3-dimethyl-2-(2-phenoxyethoxy)benzene
CID 78906435
(2,3,6-trimethylphenyl) 2-(4-pyridin-2-yloxyphenoxy)acetate
CID 30765960
propan-2-yl 2-phenoxyacetate
CID 11367560
(2S)-2-(2,6-dimethylphenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 9297829
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-phenoxyacetate?
The IUPAC name of (2,6-dimethylphenyl) 2-phenoxyacetate (CID 678664) is (2,6-dimethylphenyl) 2-phenoxyacetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-phenoxyacetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-phenoxyacetate is Cc1cccc(C)c1OC(=O)COc1ccccc1.
What is the InChIKey of (2,6-dimethylphenyl) 2-phenoxyacetate?
The InChIKey is UBYWEEJPZUIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-12-7-6-8-13(2)16(12)19-15(17)11-18-14-9-4-3-5-10-14/h3-10H,11H2,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 2-phenoxyacetate?
(2,6-dimethylphenyl) 2-phenoxyacetate has a molecular weight of 256.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-phenoxyacetate is sourced from PubChem (CID 678664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).