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'}

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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).