5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol

C17H16O4 — CID 6439876

IUPAC5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
SMILESCC1(C)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O1
InChIInChI=1S/C17H16O4/c1-17(2)20-15-6-5-11(9-16(15)21-17)3-4-12-7-13(18)10-14(19)8-12/h3-10,18-19H,1-2H3/b4-3+
InChIKeyWDSMCLLELZZMDO-ONEGZZNKSA-N
MW284.31 g/mol
LogP3.78
Rot. Bonds2

About 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol

5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol (PubChem CID 6439876) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
PubChem CID6439876
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol
SMILESCC1(C)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O1
InChIInChI=1S/C17H16O4/c1-17(2)20-15-6-5-11(9-16(15)21-17)3-4-12-7-13(18)10-14(19)8-12/h3-10,18-19H,1-2H3/b4-3+
InChIKeyWDSMCLLELZZMDO-ONEGZZNKSA-N
XLogP3.78
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol?
The IUPAC name of 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol (CID 6439876) is 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol?
The canonical SMILES for 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol is CC1(C)Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O1.
What is the InChIKey of 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol?
The InChIKey is WDSMCLLELZZMDO-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16O4/c1-17(2)20-15-6-5-11(9-16(15)21-17)3-4-12-7-13(18)10-14(19)8-12/h3-10,18-19H,1-2H3/b4-3+.
What are the key properties of 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol?
5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol has a molecular weight of 284.31 g/mol, XLogP of 3.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethenyl]benzene-1,3-diol is sourced from PubChem (CID 6439876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).