methyl 2-(4-tert-butylphenyl)acetate

C13H18O2 — CID 605629

IUPACmethyl 2-(4-tert-butylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
InChIKeyHXVTYMWVMVKVTF-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.70
Rot. Bonds2

About methyl 2-(4-tert-butylphenyl)acetate

methyl 2-(4-tert-butylphenyl)acetate (PubChem CID 605629) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl 2-(4-tert-butylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylphenyl)acetate
PubChem CID605629
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl 2-(4-tert-butylphenyl)acetate
SMILESCOC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
InChIKeyHXVTYMWVMVKVTF-UHFFFAOYSA-N
XLogP2.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylphenyl)acetate?
The IUPAC name of methyl 2-(4-tert-butylphenyl)acetate (CID 605629) is methyl 2-(4-tert-butylphenyl)acetate.
What is the SMILES notation for methyl 2-(4-tert-butylphenyl)acetate?
The canonical SMILES for methyl 2-(4-tert-butylphenyl)acetate is COC(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-(4-tert-butylphenyl)acetate?
The InChIKey is HXVTYMWVMVKVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2-(4-tert-butylphenyl)acetate?
methyl 2-(4-tert-butylphenyl)acetate has a molecular weight of 206.28 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylphenyl)acetate is sourced from PubChem (CID 605629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).