1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one

C22H28O6 — CID 158873409

IUPAC1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
SMILESCC(=O)/C=C/c1ccc(COO)cc1.CC(C)=O.Cc1ccc(COO)cc1
InChIInChI=1S/C11H12O3.C8H10O2.C3H6O/c1-9(12)2-3-10-4-6-11(7-5-10)8-14-13;1-7-2-4-8(5-3-7)6-10-9;1-3(2)4/h2-7,13H,8H2,1H3;2-5,9H,6H2,1H3;1-2H3/b3-2+;;
InChIKeyJCCYVONZKSSBGA-WTVBWJGASA-N
MW388.46 g/mol
LogP4.86
Rot. Bonds6

About 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one

1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one (PubChem CID 158873409) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one.

Molecular Properties

Compound Name1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
PubChem CID158873409
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one
SMILESCC(=O)/C=C/c1ccc(COO)cc1.CC(C)=O.Cc1ccc(COO)cc1
InChIInChI=1S/C11H12O3.C8H10O2.C3H6O/c1-9(12)2-3-10-4-6-11(7-5-10)8-14-13;1-7-2-4-8(5-3-7)6-10-9;1-3(2)4/h2-7,13H,8H2,1H3;2-5,9H,6H2,1H3;1-2H3/b3-2+;;
InChIKeyJCCYVONZKSSBGA-WTVBWJGASA-N
XLogP4.86
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
[4-[(E)-3-[4-(hydroperoxymethyl)phenyl]prop-2-enoyl]phenyl] 4-[(E)-3-oxobut-1-enyl]benzoate
CID 22942616
1-(hydroperoxymethyl)-4-(4-methylphenyl)benzene
CID 20677048
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
(2Z,4E)-2-acetyl-N-[4-(hydroperoxymethyl)phenyl]-5-(4-methylphenyl)penta-2,4-dienamide
CID 59038800
4-(4-hydroxyphenyl)but-3-en-2-one
CID 159706417
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
2-oxopropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 55304934
(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-2-one;(1E,4E)-1-[4-(hydroxymethyl)phenyl]-5-phenylpenta-1,4-dien-3-one;propan-2-one
CID 160610282
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407

Frequently Asked Questions

What is the IUPAC name of 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one?
The IUPAC name of 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one (CID 158873409) is 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one.
What is the SMILES notation for 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one?
The canonical SMILES for 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one is CC(=O)/C=C/c1ccc(COO)cc1.CC(C)=O.Cc1ccc(COO)cc1.
What is the InChIKey of 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one?
The InChIKey is JCCYVONZKSSBGA-WTVBWJGASA-N. The full InChI is InChI=1S/C11H12O3.C8H10O2.C3H6O/c1-9(12)2-3-10-4-6-11(7-5-10)8-14-13;1-7-2-4-8(5-3-7)6-10-9;1-3(2)4/h2-7,13H,8H2,1H3;2-5,9H,6H2,1H3;1-2H3/b3-2+;;.
What are the key properties of 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one?
1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroperoxymethyl)-4-methylbenzene;(E)-4-[4-(hydroperoxymethyl)phenyl]but-3-en-2-one;propan-2-one is sourced from PubChem (CID 158873409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).