3a,7a-dihydro-1-benzofuran-2-carbaldehyde

C9H8O2 — CID 22420772

IUPAC3a,7a-dihydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1=CC2C=CC=CC2O1
InChIInChI=1S/C9H8O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-7,9H
InChIKeyHIWXOQRIPXYAJS-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.21
Rot. Bonds1

About 3a,7a-dihydro-1-benzofuran-2-carbaldehyde

3a,7a-dihydro-1-benzofuran-2-carbaldehyde (PubChem CID 22420772) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3a,7a-dihydro-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3a,7a-dihydro-1-benzofuran-2-carbaldehyde
PubChem CID22420772
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name3a,7a-dihydro-1-benzofuran-2-carbaldehyde
SMILESO=CC1=CC2C=CC=CC2O1
InChIInChI=1S/C9H8O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-7,9H
InChIKeyHIWXOQRIPXYAJS-UHFFFAOYSA-N
XLogP1.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3a,7a-dihydro-1-benzofuran-2-carbaldehyde (CID 22420772) is 3a,7a-dihydro-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3a,7a-dihydro-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3a,7a-dihydro-1-benzofuran-2-carbaldehyde is O=CC1=CC2C=CC=CC2O1.
What is the InChIKey of 3a,7a-dihydro-1-benzofuran-2-carbaldehyde?
The InChIKey is HIWXOQRIPXYAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-7,9H.
What are the key properties of 3a,7a-dihydro-1-benzofuran-2-carbaldehyde?
3a,7a-dihydro-1-benzofuran-2-carbaldehyde has a molecular weight of 148.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 22420772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).