1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate

C23H28O8 — CID 155053480

IUPAC1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate
SMILESCC(OO)c1ccc(COC(=O)CCC(=O)OCc2ccc(C(C)(C)OO)cc2)cc1
InChIInChI=1S/C23H28O8/c1-16(30-26)19-8-4-17(5-9-19)14-28-21(24)12-13-22(25)29-15-18-6-10-20(11-7-18)23(2,3)31-27/h4-11,16,26-27H,12-15H2,1-3H3
InChIKeyINLKSNHWQDPCHA-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.53
Rot. Bonds11

About 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate

1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate (PubChem CID 155053480) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate.

Molecular Properties

Compound Name1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate
PubChem CID155053480
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate
SMILESCC(OO)c1ccc(COC(=O)CCC(=O)OCc2ccc(C(C)(C)OO)cc2)cc1
InChIInChI=1S/C23H28O8/c1-16(30-26)19-8-4-17(5-9-19)14-28-21(24)12-13-22(25)29-15-18-6-10-20(11-7-18)23(2,3)31-27/h4-11,16,26-27H,12-15H2,1-3H3
InChIKeyINLKSNHWQDPCHA-UHFFFAOYSA-N
XLogP4.53
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(2-hydroperoxypropan-2-yl)-4-[2-[2-[2-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 19825390
(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
CID 2370573
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860645
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
2-chloroacetic acid;(4-propan-2-ylphenyl)methyl 5-amino-4-oxopentanoate
CID 130277295
(4-chlorophenyl)methyl 4-(2-aminoethyl)-5,5-dimethylhexanoate
CID 65126990
(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate
CID 2430135
benzyl (4S)-4-fluoropentanoate
CID 162416936
bis[4-(2-hydroperoxypropan-2-yl)phenyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 3,3-dimethylpentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] pentanedioate;bis[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] 4,4,6-trimethylnonanedioate;ethyl 4-(2-hydroperoxypropan-2-yl)benzoate;[4-(2-hydroperoxypropan-2-yl)phenyl]methyl 3-[3-[[4-(2-hydroperoxypropan-2-yl)phenyl]methoxy]-3-oxopropoxy]propanoate;methyl 4-(2-hydroperoxypropan-2-yl)benzoate
CID 160980171
(4-propan-2-ylphenyl)methyl 2-methylpropanoate
CID 58781802
2-[4-(1-phenylethoxymethyl)phenyl]acetohydrazide
CID 105351383

Frequently Asked Questions

What is the IUPAC name of 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate?
The IUPAC name of 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate (CID 155053480) is 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate.
What is the SMILES notation for 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate?
The canonical SMILES for 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate is CC(OO)c1ccc(COC(=O)CCC(=O)OCc2ccc(C(C)(C)OO)cc2)cc1.
What is the InChIKey of 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate?
The InChIKey is INLKSNHWQDPCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-16(30-26)19-8-4-17(5-9-19)14-28-21(24)12-13-22(25)29-15-18-6-10-20(11-7-18)23(2,3)31-27/h4-11,16,26-27H,12-15H2,1-3H3.
What are the key properties of 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate?
1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate has a molecular weight of 432.47 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[4-(1-hydroperoxyethyl)phenyl]methyl] 4-O-[[4-(2-hydroperoxypropan-2-yl)phenyl]methyl] butanedioate is sourced from PubChem (CID 155053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).