3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde

C11H12O3 — CID 173361220

IUPAC3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde
SMILESO=CC1C=CC(C=O)C2=C1CCOC2
InChIInChI=1S/C11H12O3/c12-5-8-1-2-9(6-13)11-7-14-4-3-10(8)11/h1-2,5-6,8-9H,3-4,7H2
InChIKeyGJYLGFHAGVXVHH-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.90
Rot. Bonds2

About 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde

3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde (PubChem CID 173361220) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde.

Molecular Properties

Compound Name3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde
PubChem CID173361220
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde
SMILESO=CC1C=CC(C=O)C2=C1CCOC2
InChIInChI=1S/C11H12O3/c12-5-8-1-2-9(6-13)11-7-14-4-3-10(8)11/h1-2,5-6,8-9H,3-4,7H2
InChIKeyGJYLGFHAGVXVHH-UHFFFAOYSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde?
The IUPAC name of 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde (CID 173361220) is 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde.
What is the SMILES notation for 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde?
The canonical SMILES for 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde is O=CC1C=CC(C=O)C2=C1CCOC2.
What is the InChIKey of 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde?
The InChIKey is GJYLGFHAGVXVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c12-5-8-1-2-9(6-13)11-7-14-4-3-10(8)11/h1-2,5-6,8-9H,3-4,7H2.
What are the key properties of 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde?
3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde has a molecular weight of 192.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,8-tetrahydro-1H-isochromene-5,8-dicarbaldehyde is sourced from PubChem (CID 173361220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).