2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde

C9H10O2 — CID 123890375

IUPAC2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde
SMILESO=CC1=CC=CC2OCCC12
InChIInChI=1S/C9H10O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-3,6,8-9H,4-5H2
InChIKeyWIMHOGXHSVTWOP-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.09
Rot. Bonds1

About 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde

2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde (PubChem CID 123890375) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde
PubChem CID123890375
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde
SMILESO=CC1=CC=CC2OCCC12
InChIInChI=1S/C9H10O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-3,6,8-9H,4-5H2
InChIKeyWIMHOGXHSVTWOP-UHFFFAOYSA-N
XLogP1.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.09
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 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
The IUPAC name of 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde (CID 123890375) is 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde.
What is the SMILES notation for 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
The canonical SMILES for 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde is O=CC1=CC=CC2OCCC12.
What is the InChIKey of 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
The InChIKey is WIMHOGXHSVTWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-3,6,8-9H,4-5H2.
What are the key properties of 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde?
2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde has a molecular weight of 150.18 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,7a-tetrahydro-1-benzofuran-4-carbaldehyde is sourced from PubChem (CID 123890375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).