3-benzyl-3-tert-butylperoxychromene-2,4-dione

C20H20O5 — CID 154712950

IUPAC3-benzyl-3-tert-butylperoxychromene-2,4-dione
SMILESCC(C)(C)OOC1(Cc2ccccc2)C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C20H20O5/c1-19(2,3)24-25-20(13-14-9-5-4-6-10-14)17(21)15-11-7-8-12-16(15)23-18(20)22/h4-12H,13H2,1-3H3
InChIKeyHWVMBRNFOUNYGD-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.52
Rot. Bonds4

About 3-benzyl-3-tert-butylperoxychromene-2,4-dione

3-benzyl-3-tert-butylperoxychromene-2,4-dione (PubChem CID 154712950) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-benzyl-3-tert-butylperoxychromene-2,4-dione.

Molecular Properties

Compound Name3-benzyl-3-tert-butylperoxychromene-2,4-dione
PubChem CID154712950
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name3-benzyl-3-tert-butylperoxychromene-2,4-dione
SMILESCC(C)(C)OOC1(Cc2ccccc2)C(=O)Oc2ccccc2C1=O
InChIInChI=1S/C20H20O5/c1-19(2,3)24-25-20(13-14-9-5-4-6-10-14)17(21)15-11-7-8-12-16(15)23-18(20)22/h4-12H,13H2,1-3H3
InChIKeyHWVMBRNFOUNYGD-UHFFFAOYSA-N
XLogP3.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-tert-butylperoxychromene-2,4-dione?
The IUPAC name of 3-benzyl-3-tert-butylperoxychromene-2,4-dione (CID 154712950) is 3-benzyl-3-tert-butylperoxychromene-2,4-dione.
What is the SMILES notation for 3-benzyl-3-tert-butylperoxychromene-2,4-dione?
The canonical SMILES for 3-benzyl-3-tert-butylperoxychromene-2,4-dione is CC(C)(C)OOC1(Cc2ccccc2)C(=O)Oc2ccccc2C1=O.
What is the InChIKey of 3-benzyl-3-tert-butylperoxychromene-2,4-dione?
The InChIKey is HWVMBRNFOUNYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-19(2,3)24-25-20(13-14-9-5-4-6-10-14)17(21)15-11-7-8-12-16(15)23-18(20)22/h4-12H,13H2,1-3H3.
What are the key properties of 3-benzyl-3-tert-butylperoxychromene-2,4-dione?
3-benzyl-3-tert-butylperoxychromene-2,4-dione has a molecular weight of 340.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-tert-butylperoxychromene-2,4-dione is sourced from PubChem (CID 154712950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).