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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Related Compounds

7-pent-1-enyl-1,5-benzodioxepin-3-one
CID 75295641
3-propylidene-1-benzofuran-2-one
CID 141094787
2-ethyl-1,3-dioxocane-4,8-dione
CID 154262703
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
(4R)-4-ethyl-6-methyl-3,4-dihydrochromen-2-one
CID 134944434
6-ethyl-3-methylidenechromen-4-one
CID 82277870
2-propylidene-3H-inden-1-one
CID 131043443
(2Z)-2-propylidene-1,3-benzodioxin-4-one
CID 142022031
4-benzyl-6-ethylsulfonyl-1,4-benzoxazin-3-one
CID 95917189
1,4-benzodioxin-3-one;4H-1,4-benzoxazine-3-thione
CID 143817255
(3E)-3-propylideneoxan-2-one
CID 13398830
(2E)-4-hydroxy-5-methyl-2-propylidenefuran-3-one
CID 25244172

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).