(3-methylphenyl) 2-(4-methylphenoxy)acetate

C16H16O3 — CID 729950

IUPAC(3-methylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C16H16O3/c1-12-6-8-14(9-7-12)18-11-16(17)19-15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3
InChIKeyRIGJAJPEGRDFLC-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.29
Rot. Bonds4

About (3-methylphenyl) 2-(4-methylphenoxy)acetate

(3-methylphenyl) 2-(4-methylphenoxy)acetate (PubChem CID 729950) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3-methylphenyl) 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-(4-methylphenoxy)acetate
PubChem CID729950
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name(3-methylphenyl) 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C16H16O3/c1-12-6-8-14(9-7-12)18-11-16(17)19-15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3
InChIKeyRIGJAJPEGRDFLC-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

Cyclofenil
CID 2898
4-Methylphenyl acetate
CID 8797
Eugenyl Acetate
CID 7136
2-Naphthoxyacetic acid
CID 8422
Isoeugenyl acetate
CID 876160
Diethylstilbestrol Dipropionate
CID 657220
Ethyl (p-tolyloxy)acetate
CID 4047281
1-(Benzyloxy)-2-methoxy-4-(prop-1-en-1-yl)benzene
CID 764139
Eugenol isovalerate
CID 3085213
Isoeugenol, acetate
CID 7137
4-Ethenylphenyl acetate
CID 75821
Cresatin
CID 67406

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-(4-methylphenoxy)acetate?
The IUPAC name of (3-methylphenyl) 2-(4-methylphenoxy)acetate (CID 729950) is (3-methylphenyl) 2-(4-methylphenoxy)acetate.
What is the SMILES notation for (3-methylphenyl) 2-(4-methylphenoxy)acetate?
The canonical SMILES for (3-methylphenyl) 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl) 2-(4-methylphenoxy)acetate?
The InChIKey is RIGJAJPEGRDFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-12-6-8-14(9-7-12)18-11-16(17)19-15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3.
What are the key properties of (3-methylphenyl) 2-(4-methylphenoxy)acetate?
(3-methylphenyl) 2-(4-methylphenoxy)acetate 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 (3-methylphenyl) 2-(4-methylphenoxy)acetate is sourced from PubChem (CID 729950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).