2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde

C9H10O3 — CID 53421936

IUPAC2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde
SMILESO=CC1=CC2OCCOC2C=C1
InChIInChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6,8-9H,3-4H2
InChIKeyBOYIMFMORJQCDB-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.47
Rot. Bonds1

About 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde

2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde (PubChem CID 53421936) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde
PubChem CID53421936
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde
SMILESO=CC1=CC2OCCOC2C=C1
InChIInChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6,8-9H,3-4H2
InChIKeyBOYIMFMORJQCDB-UHFFFAOYSA-N
XLogP0.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde?
The IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde (CID 53421936) is 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde.
What is the SMILES notation for 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde?
The canonical SMILES for 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde is O=CC1=CC2OCCOC2C=C1.
What is the InChIKey of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde?
The InChIKey is BOYIMFMORJQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6,8-9H,3-4H2.
What are the key properties of 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde?
2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde has a molecular weight of 166.18 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrahydro-1,4-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 53421936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).