(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate

C18H28O2 — CID 162276066

IUPAC(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
SMILESCc1cc(COC(=O)C(C)(C)C)cc(C)c1C(C)(C)C
InChIInChI=1S/C18H28O2/c1-12-9-14(11-20-16(19)18(6,7)8)10-13(2)15(12)17(3,4)5/h9-10H,11H2,1-8H3
InChIKeyFLMJHDKEYHSPSI-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.69
Rot. Bonds2

About (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate

(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate (PubChem CID 162276066) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
PubChem CID162276066
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
SMILESCc1cc(COC(=O)C(C)(C)C)cc(C)c1C(C)(C)C
InChIInChI=1S/C18H28O2/c1-12-9-14(11-20-16(19)18(6,7)8)10-13(2)15(12)17(3,4)5/h9-10H,11H2,1-8H3
InChIKeyFLMJHDKEYHSPSI-UHFFFAOYSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate?
The IUPAC name of (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate (CID 162276066) is (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate.
What is the SMILES notation for (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate?
The canonical SMILES for (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate is Cc1cc(COC(=O)C(C)(C)C)cc(C)c1C(C)(C)C.
What is the InChIKey of (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate?
The InChIKey is FLMJHDKEYHSPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-12-9-14(11-20-16(19)18(6,7)8)10-13(2)15(12)17(3,4)5/h9-10H,11H2,1-8H3.
What are the key properties of (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate?
(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate has a molecular weight of 276.42 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162276066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).