acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione

C24H38O8 — CID 174984609

IUPACacetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1.CC(=O)OOC(C)=O.CCCCCOOCCCCC
InChIInChI=1S/C10H10O2.C10H22O2.C4H6O4/c1-8(11)7-10(12)9-5-3-2-4-6-9;1-3-5-7-9-11-12-10-8-6-4-2;1-3(5)7-8-4(2)6/h2-6H,7H2,1H3;3-10H2,1-2H3;1-2H3
InChIKeyVUOPNUCXPJPRAU-UHFFFAOYSA-N
MW454.56 g/mol
LogP5.19
Rot. Bonds12

About acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione

acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione (PubChem CID 174984609) has the molecular formula C24H38O8 and a molecular weight of 454.56 g/mol. Its IUPAC name is acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione.

Molecular Properties

Compound Nameacetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione
PubChem CID174984609
Molecular FormulaC24H38O8
Molecular Weight454.56 g/mol
Exact Mass454.26
IUPAC Nameacetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione
SMILESCC(=O)CC(=O)c1ccccc1.CC(=O)OOC(C)=O.CCCCCOOCCCCC
InChIInChI=1S/C10H10O2.C10H22O2.C4H6O4/c1-8(11)7-10(12)9-5-3-2-4-6-9;1-3-5-7-9-11-12-10-8-6-4-2;1-3(5)7-8-4(2)6/h2-6H,7H2,1H3;3-10H2,1-2H3;1-2H3
InChIKeyVUOPNUCXPJPRAU-UHFFFAOYSA-N
XLogP5.19
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

erbium;1-phenylbutane-1,3-dione
CID 175058632
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
cerium;pentyl benzenecarboperoxoate
CID 159802548
3-heptoxy-1-phenylpropan-1-one
CID 116692052
CID 132915644
CID 132915644
hexane;1-phenylethanone
CID 160797049
benzoic acid;1-pentoxypentane
CID 70815519
2-(2-butoxyethoxy)-1-phenylethanone
CID 43800199
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
1-phenylheptadecan-1-one
CID 577626
(2-methyl-1-pentoxyprop-1-enyl)benzene
CID 162689985
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione?
The IUPAC name of acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione (CID 174984609) is acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione.
What is the SMILES notation for acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione?
The canonical SMILES for acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione is CC(=O)CC(=O)c1ccccc1.CC(=O)OOC(C)=O.CCCCCOOCCCCC.
What is the InChIKey of acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione?
The InChIKey is VUOPNUCXPJPRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C10H22O2.C4H6O4/c1-8(11)7-10(12)9-5-3-2-4-6-9;1-3-5-7-9-11-12-10-8-6-4-2;1-3(5)7-8-4(2)6/h2-6H,7H2,1H3;3-10H2,1-2H3;1-2H3.
What are the key properties of acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione?
acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione has a molecular weight of 454.56 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl ethaneperoxoate;1-pentylperoxypentane;1-phenylbutane-1,3-dione is sourced from PubChem (CID 174984609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).