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

C10H12O4 — CID 142169786

IUPAC2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESO=CC1C=CC2=C(C1)OC(CO)CO2
InChIInChI=1S/C10H12O4/c11-4-7-1-2-9-10(3-7)14-8(5-12)6-13-9/h1-2,4,7-8,12H,3,5-6H2
InChIKeySKPYLLDGVANHQH-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.38
Rot. Bonds2

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

2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 142169786) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID142169786
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde
SMILESO=CC1C=CC2=C(C1)OC(CO)CO2
InChIInChI=1S/C10H12O4/c11-4-7-1-2-9-10(3-7)14-8(5-12)6-13-9/h1-2,4,7-8,12H,3,5-6H2
InChIKeySKPYLLDGVANHQH-UHFFFAOYSA-N
XLogP0.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.38
H-Bond Donors ≤ 51
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-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde (CID 142169786) is 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is O=CC1C=CC2=C(C1)OC(CO)CO2.
What is the InChIKey of 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is SKPYLLDGVANHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c11-4-7-1-2-9-10(3-7)14-8(5-12)6-13-9/h1-2,4,7-8,12H,3,5-6H2.
What are the key properties of 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde?
2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 196.20 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2,3,7,8-tetrahydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 142169786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).