3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

C15H20O5 — CID 174467086

IUPAC3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.C=Cc1c(C)ccc(O)c1O
InChIInChI=1S/C9H10O2.C6H10O3/c1-3-7-6(2)4-5-8(10)9(7)11;1(5-3-8-5)7-2-6-4-9-6/h3-5,10-11H,1H2,2H3;5-6H,1-4H2
InChIKeyKGCGLBRCFDQZOV-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.85
Rot. Bonds5

About 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane

3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (PubChem CID 174467086) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.

Molecular Properties

Compound Name3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
PubChem CID174467086
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane
SMILESC(OCC1CO1)C1CO1.C=Cc1c(C)ccc(O)c1O
InChIInChI=1S/C9H10O2.C6H10O3/c1-3-7-6(2)4-5-8(10)9(7)11;1(5-3-8-5)7-2-6-4-9-6/h3-5,10-11H,1H2,2H3;5-6H,1-4H2
InChIKeyKGCGLBRCFDQZOV-UHFFFAOYSA-N
XLogP1.85
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane 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

4-(4-hydroxy-2,3-dimethylphenyl)-2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 146291909
bis(benzene-1,4-diol);2-(oxiran-2-ylmethoxymethyl)oxirane
CID 158653156
2-(oxiran-2-ylmethoxymethyl)oxirane;2,3,5-trimethylbenzene-1,4-diol
CID 22457219
benzene;2,3-dimethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 174448667
2-(oxiran-2-ylmethoxymethyl)oxirane;2-prop-2-enylphenol
CID 19736108
ethene;2-(oxiran-2-ylmethoxymethyl)oxirane;prop-1-ene
CID 23018396
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;1,4-xylene
CID 126511442
ethanol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87071861
ethane-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane;tetrakis(prop-1-ene)
CID 173030236
4-(3,5-diethyl-4-hydroxyphenyl)-2,6-diethylphenol;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87268723
2-methylprop-1-ene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 87296159
2-(prop-2-enoxymethyl)oxirane;toluene
CID 174817749

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The IUPAC name of 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane (CID 174467086) is 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane.
What is the SMILES notation for 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The canonical SMILES for 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is C(OCC1CO1)C1CO1.C=Cc1c(C)ccc(O)c1O.
What is the InChIKey of 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
The InChIKey is KGCGLBRCFDQZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C6H10O3/c1-3-7-6(2)4-5-8(10)9(7)11;1(5-3-8-5)7-2-6-4-9-6/h3-5,10-11H,1H2,2H3;5-6H,1-4H2.
What are the key properties of 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane?
3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane has a molecular weight of 280.32 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-methylbenzene-1,2-diol;2-(oxiran-2-ylmethoxymethyl)oxirane is sourced from PubChem (CID 174467086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).