(4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate

C18H30O6 — CID 163209248

IUPAC(4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate
SMILESCC(C)C(=O)C(C(=O)OOC(=O)C(C(=O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C18H30O6/c1-9(2)13(15(19)11(5)6)17(21)23-24-18(22)14(10(3)4)16(20)12(7)8/h9-14H,1-8H3
InChIKeyCOMAWLVEIGFPRX-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.98
Rot. Bonds8

About (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate

(4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate (PubChem CID 163209248) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate.

Molecular Properties

Compound Name(4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate
PubChem CID163209248
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate
SMILESCC(C)C(=O)C(C(=O)OOC(=O)C(C(=O)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C18H30O6/c1-9(2)13(15(19)11(5)6)17(21)23-24-18(22)14(10(3)4)16(20)12(7)8/h9-14H,1-8H3
InChIKeyCOMAWLVEIGFPRX-UHFFFAOYSA-N
XLogP2.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate?
The IUPAC name of (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate (CID 163209248) is (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate.
What is the SMILES notation for (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate?
The canonical SMILES for (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate is CC(C)C(=O)C(C(=O)OOC(=O)C(C(=O)C(C)C)C(C)C)C(C)C.
What is the InChIKey of (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate?
The InChIKey is COMAWLVEIGFPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-9(2)13(15(19)11(5)6)17(21)23-24-18(22)14(10(3)4)16(20)12(7)8/h9-14H,1-8H3.
What are the key properties of (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate?
(4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate has a molecular weight of 342.43 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxo-2-propan-2-ylpentanoyl) 4-methyl-3-oxo-2-propan-2-ylpentaneperoxoate is sourced from PubChem (CID 163209248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).