tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate

C23H36O3 — CID 146417272

IUPACtert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)c1ccccc1C1CCC(C)(C)CO1
InChIInChI=1S/C23H36O3/c1-7-8-11-19(21(24)26-22(2,3)4)17-12-9-10-13-18(17)20-14-15-23(5,6)16-25-20/h9-10,12-13,19-20H,7-8,11,14-16H2,1-6H3
InChIKeyMVZUOINVZJEYLC-UHFFFAOYSA-N
MW360.54 g/mol
LogP6.18
Rot. Bonds6

About tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate

tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate (PubChem CID 146417272) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate
PubChem CID146417272
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Nametert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate
SMILESCCCCC(C(=O)OC(C)(C)C)c1ccccc1C1CCC(C)(C)CO1
InChIInChI=1S/C23H36O3/c1-7-8-11-19(21(24)26-22(2,3)4)17-12-9-10-13-18(17)20-14-15-23(5,6)16-25-20/h9-10,12-13,19-20H,7-8,11,14-16H2,1-6H3
InChIKeyMVZUOINVZJEYLC-UHFFFAOYSA-N
XLogP6.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate?
The IUPAC name of tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate (CID 146417272) is tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate.
What is the SMILES notation for tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate?
The canonical SMILES for tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate is CCCCC(C(=O)OC(C)(C)C)c1ccccc1C1CCC(C)(C)CO1.
What is the InChIKey of tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate?
The InChIKey is MVZUOINVZJEYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-8-11-19(21(24)26-22(2,3)4)17-12-9-10-13-18(17)20-14-15-23(5,6)16-25-20/h9-10,12-13,19-20H,7-8,11,14-16H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate?
tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate has a molecular weight of 360.54 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5,5-dimethyloxan-2-yl)phenyl]hexanoate is sourced from PubChem (CID 146417272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).