2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione

C15H20O4 — CID 10849217

IUPAC2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
SMILESCCC(=O)C(C)(OO)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20O4/c1-6-12(16)15(5,19-18)14(17)13-10(3)7-9(2)8-11(13)4/h7-8,18H,6H2,1-5H3
InChIKeyFUGCNNXXGMOUKV-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.02
Rot. Bonds5

About 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione

2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione (PubChem CID 10849217) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
PubChem CID10849217
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione
SMILESCCC(=O)C(C)(OO)C(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H20O4/c1-6-12(16)15(5,19-18)14(17)13-10(3)7-9(2)8-11(13)4/h7-8,18H,6H2,1-5H3
InChIKeyFUGCNNXXGMOUKV-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(2-fluoro-4,6-dimethylphenyl)-2,2-dimethylbutan-1-one
CID 106883231
1-[2,4-dimethyl-6-[(2-methylpropan-2-yl)oxy]phenyl]-2,2-dimethylpropan-1-one
CID 21060132
1-fluoroethenyl 2,4,6-trimethylbenzoate
CID 101453567
1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 106880723
CID 10745201
CID 10745201
1-(2-hydroxy-4,6-dimethylphenyl)-4,4-dimethylpentane-1,3-dione
CID 167607285
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-7-oxo-7-(2,4,6-trimethylphenyl)heptanoate
CID 12696875
trihydroxy-(2,4,6-trimethylbenzoyl)phosphanium
CID 159688001
1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-ol
CID 86120683
2,2-difluoro-1-(2-fluoro-4,6-dimethylphenyl)propan-1-one
CID 130665453
2-methoxy-1-(2,4,6-trimethylphenyl)ethanone
CID 15502799
3-amino-1-(2-methoxy-4,6-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 106681729

Frequently Asked Questions

What is the IUPAC name of 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
The IUPAC name of 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione (CID 10849217) is 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione.
What is the SMILES notation for 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
The canonical SMILES for 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione is CCC(=O)C(C)(OO)C(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
The InChIKey is FUGCNNXXGMOUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-12(16)15(5,19-18)14(17)13-10(3)7-9(2)8-11(13)4/h7-8,18H,6H2,1-5H3.
What are the key properties of 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione?
2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione has a molecular weight of 264.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-2-methyl-1-(2,4,6-trimethylphenyl)pentane-1,3-dione is sourced from PubChem (CID 10849217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).