1-(hydroperoxymethyl)-3,5-dimethoxybenzene

C9H12O4 — CID 89188233

IUPAC1-(hydroperoxymethyl)-3,5-dimethoxybenzene
SMILESCOc1cc(COO)cc(OC)c1
InChIInChI=1S/C9H12O4/c1-11-8-3-7(6-13-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3
InChIKeyIDJBUIIWFWGCDR-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.69
Rot. Bonds4

About 1-(hydroperoxymethyl)-3,5-dimethoxybenzene

1-(hydroperoxymethyl)-3,5-dimethoxybenzene (PubChem CID 89188233) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-(hydroperoxymethyl)-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-(hydroperoxymethyl)-3,5-dimethoxybenzene
PubChem CID89188233
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-(hydroperoxymethyl)-3,5-dimethoxybenzene
SMILESCOc1cc(COO)cc(OC)c1
InChIInChI=1S/C9H12O4/c1-11-8-3-7(6-13-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3
InChIKeyIDJBUIIWFWGCDR-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(hydroperoxymethyl)-3,5-dimethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenol
CID 54586280
[3,5-bis[[3,5-bis[(3,5-dimethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methanol
CID 101100720
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
3-(3,5-dimethoxyphenyl)prop-1-en-2-ol;ethane
CID 144585769
2-[(3,5-dimethoxyphenyl)methoxy]-2-methylpropane-1,3-diol
CID 135039830
(3,5-dimethoxyphenyl)methyl methylsulfanylformate
CID 18339235
phosphane;1,3,5-trimethoxybenzene
CID 175232895
bis[(3-hydroxy-5-methoxyphenyl)methoxy]-oxophosphanium
CID 175386963
1-[(3,5-dimethoxyphenyl)methyl]cyclopropan-1-ol
CID 117297692
ethene;[3-(hydroxymethyl)-5-methoxyphenyl]methanol
CID 144848774
1-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
1-[3-methoxy-5-(methoxymethyl)phenyl]propan-2-one
CID 117297433

Frequently Asked Questions

What is the IUPAC name of 1-(hydroperoxymethyl)-3,5-dimethoxybenzene?
The IUPAC name of 1-(hydroperoxymethyl)-3,5-dimethoxybenzene (CID 89188233) is 1-(hydroperoxymethyl)-3,5-dimethoxybenzene.
What is the SMILES notation for 1-(hydroperoxymethyl)-3,5-dimethoxybenzene?
The canonical SMILES for 1-(hydroperoxymethyl)-3,5-dimethoxybenzene is COc1cc(COO)cc(OC)c1.
What is the InChIKey of 1-(hydroperoxymethyl)-3,5-dimethoxybenzene?
The InChIKey is IDJBUIIWFWGCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-8-3-7(6-13-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3.
What are the key properties of 1-(hydroperoxymethyl)-3,5-dimethoxybenzene?
1-(hydroperoxymethyl)-3,5-dimethoxybenzene has a molecular weight of 184.19 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroperoxymethyl)-3,5-dimethoxybenzene is sourced from PubChem (CID 89188233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).