2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde

C13H18O2 — CID 22625598

IUPAC2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde
SMILESO=CC12CCCCC1OC1=C2CCCC1
InChIInChI=1S/C13H18O2/c14-9-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)13/h9,12H,1-8H2
InChIKeyBJTHDVPEUDLWIM-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.97
Rot. Bonds1

About 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde

2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde (PubChem CID 22625598) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde.

Molecular Properties

Compound Name2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde
PubChem CID22625598
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde
SMILESO=CC12CCCCC1OC1=C2CCCC1
InChIInChI=1S/C13H18O2/c14-9-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)13/h9,12H,1-8H2
InChIKeyBJTHDVPEUDLWIM-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 78207990
CID 78207990

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde?
The IUPAC name of 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde (CID 22625598) is 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde.
What is the SMILES notation for 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde?
The canonical SMILES for 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde is O=CC12CCCCC1OC1=C2CCCC1.
What is the InChIKey of 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde?
The InChIKey is BJTHDVPEUDLWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c14-9-13-8-4-3-7-12(13)15-11-6-2-1-5-10(11)13/h9,12H,1-8H2.
What are the key properties of 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde?
2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde has a molecular weight of 206.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5a,6,7,8,9-octahydro-1H-dibenzofuran-9a-carbaldehyde is sourced from PubChem (CID 22625598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).