(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate

C32H52O8 — CID 162122242

IUPAC(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C13H22O3.C12H16O3.C7H14O2/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-7(2,3)6(8)9-4/h9-11H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3;5H2,1-4H3
InChIKeyZHOKVKTYUWCADZ-UHFFFAOYSA-N
MW564.76 g/mol
LogP6.86
Rot. Bonds9

About (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate

(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate (PubChem CID 162122242) has the molecular formula C32H52O8 and a molecular weight of 564.76 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
PubChem CID162122242
Molecular FormulaC32H52O8
Molecular Weight564.76 g/mol
Exact Mass564.37
IUPAC Name(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C13H22O3.C12H16O3.C7H14O2/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-7(2,3)6(8)9-4/h9-11H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3;5H2,1-4H3
InChIKeyZHOKVKTYUWCADZ-UHFFFAOYSA-N
XLogP6.86
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate (CID 162122242) is (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is ZHOKVKTYUWCADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3.C12H16O3.C7H14O2/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-7(2,3)6(8)9-4/h9-11H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3;5H2,1-4H3.
What are the key properties of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 564.76 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162122242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).