(3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate

C20H22O3 — CID 2478796

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate
SMILESCC(C)(C)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-20(2,3)18(21)14-23-19(22)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyIWUXVJBWFFXFFX-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.05
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate

(3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate (PubChem CID 2478796) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate
PubChem CID2478796
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate
SMILESCC(C)(C)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H22O3/c1-20(2,3)18(21)14-23-19(22)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
InChIKeyIWUXVJBWFFXFFX-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate (CID 2478796) is (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate is CC(C)(C)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate?
The InChIKey is IWUXVJBWFFXFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-20(2,3)18(21)14-23-19(22)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate?
(3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate has a molecular weight of 310.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 2478796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).