2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

C12H16O4 — CID 142169795

IUPAC2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESCCOCC1COC2=C(CC(C=O)C=C2)O1
InChIInChI=1S/C12H16O4/c1-2-14-7-10-8-15-11-4-3-9(6-13)5-12(11)16-10/h3-4,6,9-10H,2,5,7-8H2,1H3
InChIKeyIDNLXBOYXAPPIY-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.42
Rot. Bonds4

About 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde

2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 142169795) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID142169795
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESCCOCC1COC2=C(CC(C=O)C=C2)O1
InChIInChI=1S/C12H16O4/c1-2-14-7-10-8-15-11-4-3-9(6-13)5-12(11)16-10/h3-4,6,9-10H,2,5,7-8H2,1H3
InChIKeyIDNLXBOYXAPPIY-UHFFFAOYSA-N
XLogP1.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (CID 142169795) is 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is CCOCC1COC2=C(CC(C=O)C=C2)O1.
What is the InChIKey of 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is IDNLXBOYXAPPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-2-14-7-10-8-15-11-4-3-9(6-13)5-12(11)16-10/h3-4,6,9-10H,2,5,7-8H2,1H3.
What are the key properties of 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 224.26 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 142169795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).