[hydroperoxy(dimethoxy)methyl]benzene

C9H12O4 — CID 58623589

IUPAC[hydroperoxy(dimethoxy)methyl]benzene
SMILESCOC(OC)(OO)c1ccccc1
InChIInChI=1S/C9H12O4/c1-11-9(12-2,13-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChIKeyOXWSTJBMAHTJFE-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.58
Rot. Bonds4

About [hydroperoxy(dimethoxy)methyl]benzene

[hydroperoxy(dimethoxy)methyl]benzene (PubChem CID 58623589) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is [hydroperoxy(dimethoxy)methyl]benzene.

Molecular Properties

Compound Name[hydroperoxy(dimethoxy)methyl]benzene
PubChem CID58623589
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name[hydroperoxy(dimethoxy)methyl]benzene
SMILESCOC(OC)(OO)c1ccccc1
InChIInChI=1S/C9H12O4/c1-11-9(12-2,13-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3
InChIKeyOXWSTJBMAHTJFE-UHFFFAOYSA-N
XLogP1.58
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroperoxypropan-2-ylbenzene;hydrochloride
CID 174888264
(1S)-1-methoxy-1-phenylethanol
CID 141414609
aluminum;methoxy(phenyl)methanediol;trichloride
CID 173442251
[dimethoxy(phenyl)methoxy]-di(propan-2-yloxy)silane
CID 175429450
methyl (2R,3S)-2-amino-3-hydroxybutanoate;trimethoxymethylbenzene
CID 91264746
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
CID 135045078
CID 135045078
3-methoxy-2,3-diphenylbutan-2-ol
CID 3395875
2-hydroperoxybutan-2-ylbenzene
CID 15510207
(1-fluoro-1-methoxyethyl)benzene
CID 89466800
(1-bromo-1-phenylethyl)benzene
CID 19019197
(2,2-dichloro-1,1-dimethoxyethyl)benzene
CID 11356770

Frequently Asked Questions

What is the IUPAC name of [hydroperoxy(dimethoxy)methyl]benzene?
The IUPAC name of [hydroperoxy(dimethoxy)methyl]benzene (CID 58623589) is [hydroperoxy(dimethoxy)methyl]benzene.
What is the SMILES notation for [hydroperoxy(dimethoxy)methyl]benzene?
The canonical SMILES for [hydroperoxy(dimethoxy)methyl]benzene is COC(OC)(OO)c1ccccc1.
What is the InChIKey of [hydroperoxy(dimethoxy)methyl]benzene?
The InChIKey is OXWSTJBMAHTJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-9(12-2,13-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3.
What are the key properties of [hydroperoxy(dimethoxy)methyl]benzene?
[hydroperoxy(dimethoxy)methyl]benzene has a molecular weight of 184.19 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroperoxy(dimethoxy)methyl]benzene is sourced from PubChem (CID 58623589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).