(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C20H24O3 — CID 680450

IUPAC(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(C)cc(OC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C20H24O3/c1-13(2)18-7-6-14(3)11-19(18)22-12-20(21)23-17-9-15(4)8-16(5)10-17/h6-11,13H,12H2,1-5H3
InChIKeyLALFZSLNKZCFHX-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.72
Rot. Bonds5

About (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate

(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 680450) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID680450
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1cc(C)cc(OC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C20H24O3/c1-13(2)18-7-6-14(3)11-19(18)22-12-20(21)23-17-9-15(4)8-16(5)10-17/h6-11,13H,12H2,1-5H3
InChIKeyLALFZSLNKZCFHX-UHFFFAOYSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.72
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

(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
methyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7761368
3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854693
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
methyl 3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoate
CID 7751819
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839402
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-methylpropyl)acetamide
CID 18823962
N-cyclohexyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 94840112
ethyl (E)-2-cyano-3-[3-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196475

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 680450) is (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1cc(C)cc(OC(=O)COc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is LALFZSLNKZCFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-13(2)18-7-6-14(3)11-19(18)22-12-20(21)23-17-9-15(4)8-16(5)10-17/h6-11,13H,12H2,1-5H3.
What are the key properties of (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 312.41 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 680450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).