(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate

C17H18O3 — CID 19167596

IUPAC(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H18O3/c1-12-5-4-6-15(8-12)19-11-17(18)20-16-9-13(2)7-14(3)10-16/h4-10H,11H2,1-3H3
InChIKeyQMCAVZCLNSPMAY-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.60
Rot. Bonds4

About (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate

(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate (PubChem CID 19167596) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
PubChem CID19167596
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1
InChIInChI=1S/C17H18O3/c1-12-5-4-6-15(8-12)19-11-17(18)20-16-9-13(2)7-14(3)10-16/h4-10H,11H2,1-3H3
InChIKeyQMCAVZCLNSPMAY-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.60
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

4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
(3,5-dimethylphenyl) 2-[3-(propanoylamino)phenoxy]acetate
CID 18870324
(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870412
(3,5-dimethoxyphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 8753296
propyl 2-(3-methylphenoxy)acetate
CID 78907736
(2-phenylphenyl) 2-(3-methylphenoxy)acetate
CID 922978
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923
1-(3-methylphenoxy)butan-2-one
CID 19100291
(3,3-dimethyl-2-oxobutyl) 2-(3-methylphenoxy)acetate
CID 2358385
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854887
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate (CID 19167596) is (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2cc(C)cc(C)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate?
The InChIKey is QMCAVZCLNSPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-12-5-4-6-15(8-12)19-11-17(18)20-16-9-13(2)7-14(3)10-16/h4-10H,11H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate?
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate has a molecular weight of 270.33 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 19167596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).