3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate

C20H24O3 — CID 3082101

IUPAC3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate
SMILESCC(C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O3/c1-19(2,3)14-15-23-18(21)20(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,22H,14-15H2,1-3H3
InChIKeyRIPLGYSWRIIBGO-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.90
Rot. Bonds5

About 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate

3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 3082101) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate
PubChem CID3082101
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate
SMILESCC(C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H24O3/c1-19(2,3)14-15-23-18(21)20(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,22H,14-15H2,1-3H3
InChIKeyRIPLGYSWRIIBGO-UHFFFAOYSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate (CID 3082101) is 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate is CC(C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is RIPLGYSWRIIBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-19(2,3)14-15-23-18(21)20(22,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,22H,14-15H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate?
3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 312.41 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 3082101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).