2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol

C17H18O4 — CID 25228034

IUPAC2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(C2COC(CCc3ccccc3)O2)c1
InChIInChI=1S/C17H18O4/c18-13-7-8-15(19)14(10-13)16-11-20-17(21-16)9-6-12-4-2-1-3-5-12/h1-5,7-8,10,16-19H,6,9,11H2
InChIKeyDBKWRXSRBPSDIE-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.14
Rot. Bonds4

About 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol

2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol (PubChem CID 25228034) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol
PubChem CID25228034
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol
SMILESOc1ccc(O)c(C2COC(CCc3ccccc3)O2)c1
InChIInChI=1S/C17H18O4/c18-13-7-8-15(19)14(10-13)16-11-20-17(21-16)9-6-12-4-2-1-3-5-12/h1-5,7-8,10,16-19H,6,9,11H2
InChIKeyDBKWRXSRBPSDIE-UHFFFAOYSA-N
XLogP3.14
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol?
The IUPAC name of 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol (CID 25228034) is 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol.
What is the SMILES notation for 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol?
The canonical SMILES for 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol is Oc1ccc(O)c(C2COC(CCc3ccccc3)O2)c1.
What is the InChIKey of 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol?
The InChIKey is DBKWRXSRBPSDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c18-13-7-8-15(19)14(10-13)16-11-20-17(21-16)9-6-12-4-2-1-3-5-12/h1-5,7-8,10,16-19H,6,9,11H2.
What are the key properties of 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol?
2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol has a molecular weight of 286.33 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenylethyl)-1,3-dioxolan-4-yl]benzene-1,4-diol is sourced from PubChem (CID 25228034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).