(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one

C12H14O3 — CID 11424290

IUPAC(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one
SMILESCC(C)(/C=C/C(=O)c1ccccc1)OO
InChIInChI=1S/C12H14O3/c1-12(2,15-14)9-8-11(13)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+
InChIKeyDSMGVHDODXGAMZ-CMDGGOBGSA-N
MW206.24 g/mol
LogP2.69
Rot. Bonds4

About (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one

(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one (PubChem CID 11424290) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one.

Molecular Properties

Compound Name(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one
PubChem CID11424290
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one
SMILESCC(C)(/C=C/C(=O)c1ccccc1)OO
InChIInChI=1S/C12H14O3/c1-12(2,15-14)9-8-11(13)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+
InChIKeyDSMGVHDODXGAMZ-CMDGGOBGSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
CID 71439473
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(E)-3-[tert-butyl(diphenyl)silyl]-1-phenylprop-2-en-1-one
CID 102342624
4,4,5,5,6,6,7,7,7-nonafluoro-1-phenylhept-2-en-1-one
CID 86161287
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(Z)-1-phenylpent-2-en-1-one
CID 91998885
1-phenylhexa-2,4-dien-1-one
CID 57351073
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
methanamine;1-phenylprop-2-en-1-one
CID 91395058
(Z)-1-phenyl-3-(N-phenylanilino)prop-2-en-1-one
CID 54601920

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one?
The IUPAC name of (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one (CID 11424290) is (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one.
What is the SMILES notation for (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one?
The canonical SMILES for (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one is CC(C)(/C=C/C(=O)c1ccccc1)OO.
What is the InChIKey of (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one?
The InChIKey is DSMGVHDODXGAMZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14O3/c1-12(2,15-14)9-8-11(13)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b9-8+.
What are the key properties of (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one?
(E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one has a molecular weight of 206.24 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroperoxy-4-methyl-1-phenylpent-2-en-1-one is sourced from PubChem (CID 11424290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).