2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde

C13H14O2 — CID 54538991

IUPAC2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde
SMILESO=CC12C=CCCC1C1C=CC=CC1O2
InChIInChI=1S/C13H14O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-2,4-5,7-12H,3,6H2
InChIKeyZBUNPKIGRVTAFI-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.03
Rot. Bonds1

About 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde

2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde (PubChem CID 54538991) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde.

Molecular Properties

Compound Name2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde
PubChem CID54538991
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde
SMILESO=CC12C=CCCC1C1C=CC=CC1O2
InChIInChI=1S/C13H14O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-2,4-5,7-12H,3,6H2
InChIKeyZBUNPKIGRVTAFI-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde?
The IUPAC name of 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde (CID 54538991) is 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde.
What is the SMILES notation for 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde?
The canonical SMILES for 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde is O=CC12C=CCCC1C1C=CC=CC1O2.
What is the InChIKey of 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde?
The InChIKey is ZBUNPKIGRVTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-9-13-8-4-3-6-11(13)10-5-1-2-7-12(10)15-13/h1-2,4-5,7-12H,3,6H2.
What are the key properties of 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde?
2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde has a molecular weight of 202.25 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5a,9a,9b-tetrahydro-1H-dibenzofuran-4a-carbaldehyde is sourced from PubChem (CID 54538991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).