tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate

C25H40O4 — CID 123217909

IUPACtert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
SMILESC=Cc1ccc(COC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O2.C10H20O2/c1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2;1-7-10(5,6)8(11)12-9(2,3)4/h5,7-10H,1,6,11H2,2-4H3;7H2,1-6H3
InChIKeyOQSYHIKNRYMBLH-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.57
Rot. Bonds7

About tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate

tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate (PubChem CID 123217909) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
PubChem CID123217909
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Nametert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
SMILESC=Cc1ccc(COC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H20O2.C10H20O2/c1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2;1-7-10(5,6)8(11)12-9(2,3)4/h5,7-10H,1,6,11H2,2-4H3;7H2,1-6H3
InChIKeyOQSYHIKNRYMBLH-UHFFFAOYSA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate (CID 123217909) is tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate is C=Cc1ccc(COC(=O)C(C)(C)CC)cc1.CCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
The InChIKey is OQSYHIKNRYMBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C10H20O2/c1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2;1-7-10(5,6)8(11)12-9(2,3)4/h5,7-10H,1,6,11H2,2-4H3;7H2,1-6H3.
What are the key properties of tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate has a molecular weight of 404.59 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123217909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).