tert-butyl 2-(4-tert-butylphenyl)acetate

C16H24O2 — CID 14448133

IUPACtert-butyl 2-(4-tert-butylphenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-15(2,3)13-9-7-12(8-10-13)11-14(17)18-16(4,5)6/h7-10H,11H2,1-6H3
InChIKeyBDEVGCRWWGVHTH-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.87
Rot. Bonds2

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

tert-butyl 2-(4-tert-butylphenyl)acetate (PubChem CID 14448133) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is tert-butyl 2-(4-tert-butylphenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-tert-butylphenyl)acetate
PubChem CID14448133
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametert-butyl 2-(4-tert-butylphenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2/c1-15(2,3)13-9-7-12(8-10-13)11-14(17)18-16(4,5)6/h7-10H,11H2,1-6H3
InChIKeyBDEVGCRWWGVHTH-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ibuprofen, (+-)-
CID 3672
Dexibuprofen
CID 39912
Loxoprofen
CID 3965
Methyl phenylacetate
CID 7559
Phenethyl hexanoate
CID 61384
Ethyl phenylacetate
CID 7590
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Isopropyl Phenylacetate
CID 62553
Ibuprofen, (-)-
CID 114864
Ibufenac
CID 15250
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-tert-butylphenyl)acetate?
The IUPAC name of tert-butyl 2-(4-tert-butylphenyl)acetate (CID 14448133) is tert-butyl 2-(4-tert-butylphenyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-tert-butylphenyl)acetate?
The canonical SMILES for tert-butyl 2-(4-tert-butylphenyl)acetate is CC(C)(C)OC(=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-tert-butylphenyl)acetate?
The InChIKey is BDEVGCRWWGVHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-15(2,3)13-9-7-12(8-10-13)11-14(17)18-16(4,5)6/h7-10H,11H2,1-6H3.
What are the key properties of tert-butyl 2-(4-tert-butylphenyl)acetate?
tert-butyl 2-(4-tert-butylphenyl)acetate has a molecular weight of 248.37 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-tert-butylphenyl)acetate is sourced from PubChem (CID 14448133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).