2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde

C10H12O3 — CID 174782535

IUPAC2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1OCC2=CCCCC21
InChIInChI=1S/C10H12O3/c11-5-9(12)10-8-4-2-1-3-7(8)6-13-10/h3,5,8,10H,1-2,4,6H2
InChIKeyHHXQZQSJCFYETI-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds2

About 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde

2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde (PubChem CID 174782535) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
PubChem CID174782535
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde
SMILESO=CC(=O)C1OCC2=CCCCC21
InChIInChI=1S/C10H12O3/c11-5-9(12)10-8-4-2-1-3-7(8)6-13-10/h3,5,8,10H,1-2,4,6H2
InChIKeyHHXQZQSJCFYETI-UHFFFAOYSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The IUPAC name of 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde (CID 174782535) is 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde.
What is the SMILES notation for 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The canonical SMILES for 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde is O=CC(=O)C1OCC2=CCCCC21.
What is the InChIKey of 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
The InChIKey is HHXQZQSJCFYETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-5-9(12)10-8-4-2-1-3-7(8)6-13-10/h3,5,8,10H,1-2,4,6H2.
What are the key properties of 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde?
2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde has a molecular weight of 180.20 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,5,6,7,7a-hexahydro-2-benzofuran-1-yl)-2-oxoacetaldehyde is sourced from PubChem (CID 174782535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).