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

C21H24O4 — CID 23126013

IUPAC(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
SMILESCC(C)(C)C(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-20(2,3)21(4,25-19(23)17-13-9-6-10-14-17)15-24-18(22)16-11-7-5-8-12-16/h5-14H,15H2,1-4H3
InChIKeyBMTVSEIWNZOSGD-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.51
Rot. Bonds5

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

(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate (PubChem CID 23126013) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
PubChem CID23126013
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
SMILESCC(C)(C)C(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C21H24O4/c1-20(2,3)21(4,25-19(23)17-13-9-6-10-14-17)15-24-18(22)16-11-7-5-8-12-16/h5-14H,15H2,1-4H3
InChIKeyBMTVSEIWNZOSGD-UHFFFAOYSA-N
XLogP4.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
(4-benzoyloxy-3-methyl-4-propylheptan-3-yl) benzoate
CID 142273559
CID 162139404
CID 162139404
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547
2,2,4-trimethylpentyl benzoate
CID 146500869
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate?
The IUPAC name of (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate (CID 23126013) is (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate?
The canonical SMILES for (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate is CC(C)(C)C(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate?
The InChIKey is BMTVSEIWNZOSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-20(2,3)21(4,25-19(23)17-13-9-6-10-14-17)15-24-18(22)16-11-7-5-8-12-16/h5-14H,15H2,1-4H3.
What are the key properties of (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate?
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate has a molecular weight of 340.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-2,3,3-trimethylbutyl) benzoate is sourced from PubChem (CID 23126013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).