4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one

C22H24O6 — CID 12528121

IUPAC4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one
SMILESO=C(CCCC1OOC(CCCC(=O)c2ccccc2)OO1)c1ccccc1
InChIInChI=1S/C22H24O6/c23-19(17-9-3-1-4-10-17)13-7-15-21-25-27-22(28-26-21)16-8-14-20(24)18-11-5-2-6-12-18/h1-6,9-12,21-22H,7-8,13-16H2
InChIKeySPQGCNKBADZAQK-UHFFFAOYSA-N
MW384.43 g/mol
LogP4.66
Rot. Bonds10

About 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one

4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one (PubChem CID 12528121) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one
PubChem CID12528121
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one
SMILESO=C(CCCC1OOC(CCCC(=O)c2ccccc2)OO1)c1ccccc1
InChIInChI=1S/C22H24O6/c23-19(17-9-3-1-4-10-17)13-7-15-21-25-27-22(28-26-21)16-8-14-20(24)18-11-5-2-6-12-18/h1-6,9-12,21-22H,7-8,13-16H2
InChIKeySPQGCNKBADZAQK-UHFFFAOYSA-N
XLogP4.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one?
The IUPAC name of 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one (CID 12528121) is 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one is O=C(CCCC1OOC(CCCC(=O)c2ccccc2)OO1)c1ccccc1.
What is the InChIKey of 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one?
The InChIKey is SPQGCNKBADZAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O6/c23-19(17-9-3-1-4-10-17)13-7-15-21-25-27-22(28-26-21)16-8-14-20(24)18-11-5-2-6-12-18/h1-6,9-12,21-22H,7-8,13-16H2.
What are the key properties of 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one?
4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one has a molecular weight of 384.43 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-oxo-4-phenylbutyl)-1,2,4,5-tetraoxan-3-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 12528121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).