(3-benzoyloxy-2,2-dimethylpropyl) benzoate

C19H20O4 — CID 20169

IUPAC(3-benzoyloxy-2,2-dimethylpropyl) benzoate
SMILESCC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyDYJIIMFHSZKBDY-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.73
Rot. Bonds6

About (3-benzoyloxy-2,2-dimethylpropyl) benzoate

(3-benzoyloxy-2,2-dimethylpropyl) benzoate (PubChem CID 20169) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3-benzoyloxy-2,2-dimethylpropyl) benzoate.

Molecular Properties

Compound Name(3-benzoyloxy-2,2-dimethylpropyl) benzoate
PubChem CID20169
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(3-benzoyloxy-2,2-dimethylpropyl) benzoate
SMILESCC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1
InChIInChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChIKeyDYJIIMFHSZKBDY-UHFFFAOYSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-benzoyloxy-2,2-dimethylpropyl) benzoate?
The IUPAC name of (3-benzoyloxy-2,2-dimethylpropyl) benzoate (CID 20169) is (3-benzoyloxy-2,2-dimethylpropyl) benzoate.
What is the SMILES notation for (3-benzoyloxy-2,2-dimethylpropyl) benzoate?
The canonical SMILES for (3-benzoyloxy-2,2-dimethylpropyl) benzoate is CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1.
What is the InChIKey of (3-benzoyloxy-2,2-dimethylpropyl) benzoate?
The InChIKey is DYJIIMFHSZKBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3.
What are the key properties of (3-benzoyloxy-2,2-dimethylpropyl) benzoate?
(3-benzoyloxy-2,2-dimethylpropyl) benzoate has a molecular weight of 312.37 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoyloxy-2,2-dimethylpropyl) benzoate is sourced from PubChem (CID 20169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).