7-ethylidene-6-propylidene-1,4-benzodioxin-2-one

C13H14O3 — CID 123635829

IUPAC7-ethylidene-6-propylidene-1,4-benzodioxin-2-one
SMILESCC=c1cc2c(cc1=CCC)OCC(=O)O2
InChIInChI=1S/C13H14O3/c1-3-5-10-7-11-12(6-9(10)4-2)16-13(14)8-15-11/h4-7H,3,8H2,1-2H3
InChIKeyOLORRYPDAVFBOU-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.98
Rot. Bonds1

About 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one

7-ethylidene-6-propylidene-1,4-benzodioxin-2-one (PubChem CID 123635829) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one.

Molecular Properties

Compound Name7-ethylidene-6-propylidene-1,4-benzodioxin-2-one
PubChem CID123635829
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name7-ethylidene-6-propylidene-1,4-benzodioxin-2-one
SMILESCC=c1cc2c(cc1=CCC)OCC(=O)O2
InChIInChI=1S/C13H14O3/c1-3-5-10-7-11-12(6-9(10)4-2)16-13(14)8-15-11/h4-7H,3,8H2,1-2H3
InChIKeyOLORRYPDAVFBOU-UHFFFAOYSA-N
XLogP0.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one?
The IUPAC name of 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one (CID 123635829) is 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one.
What is the SMILES notation for 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one?
The canonical SMILES for 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one is CC=c1cc2c(cc1=CCC)OCC(=O)O2.
What is the InChIKey of 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one?
The InChIKey is OLORRYPDAVFBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-5-10-7-11-12(6-9(10)4-2)16-13(14)8-15-11/h4-7H,3,8H2,1-2H3.
What are the key properties of 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one?
7-ethylidene-6-propylidene-1,4-benzodioxin-2-one has a molecular weight of 218.25 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylidene-6-propylidene-1,4-benzodioxin-2-one is sourced from PubChem (CID 123635829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).