1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde

C9H12O2 — CID 174850845

IUPAC1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde
SMILESO=CC1OCC2CCCC=C21
InChIInChI=1S/C9H12O2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h4-5,7,9H,1-3,6H2
InChIKeyUONGURBVFDXWRG-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.31
Rot. Bonds1

About 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde

1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde (PubChem CID 174850845) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde.

Molecular Properties

Compound Name1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde
PubChem CID174850845
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde
SMILESO=CC1OCC2CCCC=C21
InChIInChI=1S/C9H12O2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h4-5,7,9H,1-3,6H2
InChIKeyUONGURBVFDXWRG-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.31
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 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde?
The IUPAC name of 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde (CID 174850845) is 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde.
What is the SMILES notation for 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde?
The canonical SMILES for 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde is O=CC1OCC2CCCC=C21.
What is the InChIKey of 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde?
The InChIKey is UONGURBVFDXWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c10-5-9-8-4-2-1-3-7(8)6-11-9/h4-5,7,9H,1-3,6H2.
What are the key properties of 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde?
1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4,5,6-hexahydro-2-benzofuran-1-carbaldehyde is sourced from PubChem (CID 174850845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).