2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene

C18H26O3 — CID 142846432

IUPAC2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OCC.CC.c1ccc2c(c1)OCCO2
InChIInChI=1S/C8H8O2.C8H12O.C2H6/c1-2-4-8-7(3-1)9-5-6-10-8;1-4-7-8(5-2)9-6-3;1-2/h1-4H,5-6H2;4-5,7H,1-2,6H2,3H3;1-2H3/b;8-7+;
InChIKeyZCFCAHCSPLBMOX-BVUSFOFSSA-N
MW290.40 g/mol
LogP4.76
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene

2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene (PubChem CID 142846432) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene
PubChem CID142846432
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)OCC.CC.c1ccc2c(c1)OCCO2
InChIInChI=1S/C8H8O2.C8H12O.C2H6/c1-2-4-8-7(3-1)9-5-6-10-8;1-4-7-8(5-2)9-6-3;1-2/h1-4H,5-6H2;4-5,7H,1-2,6H2,3H3;1-2H3/b;8-7+;
InChIKeyZCFCAHCSPLBMOX-BVUSFOFSSA-N
XLogP4.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene (CID 142846432) is 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene is C=C/C=C(\C=C)OCC.CC.c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene?
The InChIKey is ZCFCAHCSPLBMOX-BVUSFOFSSA-N. The full InChI is InChI=1S/C8H8O2.C8H12O.C2H6/c1-2-4-8-7(3-1)9-5-6-10-8;1-4-7-8(5-2)9-6-3;1-2/h1-4H,5-6H2;4-5,7H,1-2,6H2,3H3;1-2H3/b;8-7+;.
What are the key properties of 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene?
2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene has a molecular weight of 290.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine;ethane;(3E)-3-ethoxyhexa-1,3,5-triene is sourced from PubChem (CID 142846432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).