[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate

C20H30O5 — CID 66941539

IUPAC[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate
SMILESCOc1c(OCC(C)(C)COC(C)=O)cc(C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C20H30O5/c1-13(21)15-9-16(19(3,4)5)18(23-8)17(10-15)25-12-20(6,7)11-24-14(2)22/h9-10H,11-12H2,1-8H3
InChIKeyYAPYKQSMXIZTHS-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.16
Rot. Bonds7

About [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate

[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate (PubChem CID 66941539) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate.

Molecular Properties

Compound Name[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate
PubChem CID66941539
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate
SMILESCOc1c(OCC(C)(C)COC(C)=O)cc(C(C)=O)cc1C(C)(C)C
InChIInChI=1S/C20H30O5/c1-13(21)15-9-16(19(3,4)5)18(23-8)17(10-15)25-12-20(6,7)11-24-14(2)22/h9-10H,11-12H2,1-8H3
InChIKeyYAPYKQSMXIZTHS-UHFFFAOYSA-N
XLogP4.16
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate?
The IUPAC name of [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate (CID 66941539) is [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate.
What is the SMILES notation for [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate?
The canonical SMILES for [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate is COc1c(OCC(C)(C)COC(C)=O)cc(C(C)=O)cc1C(C)(C)C.
What is the InChIKey of [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate?
The InChIKey is YAPYKQSMXIZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-13(21)15-9-16(19(3,4)5)18(23-8)17(10-15)25-12-20(6,7)11-24-14(2)22/h9-10H,11-12H2,1-8H3.
What are the key properties of [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate?
[3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate has a molecular weight of 350.46 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-acetyl-3-tert-butyl-2-methoxyphenoxy)-2,2-dimethylpropyl] acetate is sourced from PubChem (CID 66941539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).