(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate

C20H20O4 — CID 132942247

IUPAC(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
SMILESC=C(C)C(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-15(2)20(3,24-19(22)17-12-8-5-9-13-17)14-23-18(21)16-10-6-4-7-11-16/h4-13H,1,14H2,2-3H3
InChIKeyXIFWZBWSZUYCHW-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.04
Rot. Bonds6

About (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate

(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate (PubChem CID 132942247) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
PubChem CID132942247
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
SMILESC=C(C)C(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-15(2)20(3,24-19(22)17-12-8-5-9-13-17)14-23-18(21)16-10-6-4-7-11-16/h4-13H,1,14H2,2-3H3
InChIKeyXIFWZBWSZUYCHW-UHFFFAOYSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
(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
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate?
The IUPAC name of (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate (CID 132942247) is (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate?
The canonical SMILES for (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate is C=C(C)C(C)(COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate?
The InChIKey is XIFWZBWSZUYCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-15(2)20(3,24-19(22)17-12-8-5-9-13-17)14-23-18(21)16-10-6-4-7-11-16/h4-13H,1,14H2,2-3H3.
What are the key properties of (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate?
(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate has a molecular weight of 324.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate is sourced from PubChem (CID 132942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).