2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one

C18H20O3 — CID 71443265

IUPAC2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one
SMILESCC(C)C(=O)C(Cc1ccccc1)(OO)c1ccccc1
InChIInChI=1S/C18H20O3/c1-14(2)17(19)18(21-20,16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,14,20H,13H2,1-2H3
InChIKeyDMNDLXWSIVVGBL-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.84
Rot. Bonds6

About 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one

2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one (PubChem CID 71443265) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one.

Molecular Properties

Compound Name2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one
PubChem CID71443265
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one
SMILESCC(C)C(=O)C(Cc1ccccc1)(OO)c1ccccc1
InChIInChI=1S/C18H20O3/c1-14(2)17(19)18(21-20,16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,14,20H,13H2,1-2H3
InChIKeyDMNDLXWSIVVGBL-UHFFFAOYSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)-1,2,3-triphenylpropan-1-one
CID 67441475
4-hydroxy-2-methyl-1,2-diphenylpentan-3-one
CID 174770449
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154
2-methyl-2,3-diphenyl-N-propan-2-ylpropanamide
CID 110299373
2-butoxy-1,2,3-triphenylpropan-1-one
CID 154411590
2,3-diphenyl-2-(propan-2-ylamino)propanamide
CID 60787356
2-methyl-3-phenyl-2-propan-2-yloxypropanamide
CID 142432674
2-(ethylamino)-2,3-diphenylpropanamide
CID 60787050
4-[1-(4-carboxyphenyl)-1,2-diphenylethyl]benzoic acid
CID 139678861
(2R)-2-benzyl-2,4-dimethylpentanoyl chloride
CID 146469685
ethyl 2-benzyl-3,3-dimethoxy-2-phenylpropanoate
CID 162398190
(2S)-2-methoxy-2-(3-methoxyphenyl)-3-phenylpropanoic acid
CID 150337252

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one?
The IUPAC name of 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one (CID 71443265) is 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one.
What is the SMILES notation for 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one?
The canonical SMILES for 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one is CC(C)C(=O)C(Cc1ccccc1)(OO)c1ccccc1.
What is the InChIKey of 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one?
The InChIKey is DMNDLXWSIVVGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-14(2)17(19)18(21-20,16-11-7-4-8-12-16)13-15-9-5-3-6-10-15/h3-12,14,20H,13H2,1-2H3.
What are the key properties of 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one?
2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one has a molecular weight of 284.36 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-4-methyl-1,2-diphenylpentan-3-one is sourced from PubChem (CID 71443265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).