3-(1-benzofuran-5-yl)-2-methylpropanal

C12H12O2 — CID 83829075

IUPAC3-(1-benzofuran-5-yl)-2-methylpropanal
SMILESCC(C=O)Cc1ccc2occc2c1
InChIInChI=1S/C12H12O2/c1-9(8-13)6-10-2-3-12-11(7-10)4-5-14-12/h2-5,7-9H,6H2,1H3
InChIKeyGFSYCKWLXGWELW-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.81
Rot. Bonds3

About 3-(1-benzofuran-5-yl)-2-methylpropanal

3-(1-benzofuran-5-yl)-2-methylpropanal (PubChem CID 83829075) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(1-benzofuran-5-yl)-2-methylpropanal
PubChem CID83829075
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-(1-benzofuran-5-yl)-2-methylpropanal
SMILESCC(C=O)Cc1ccc2occc2c1
InChIInChI=1S/C12H12O2/c1-9(8-13)6-10-2-3-12-11(7-10)4-5-14-12/h2-5,7-9H,6H2,1H3
InChIKeyGFSYCKWLXGWELW-UHFFFAOYSA-N
XLogP2.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.81
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 3-(1-benzofuran-5-yl)-2-methylpropanal?
The IUPAC name of 3-(1-benzofuran-5-yl)-2-methylpropanal (CID 83829075) is 3-(1-benzofuran-5-yl)-2-methylpropanal.
What is the SMILES notation for 3-(1-benzofuran-5-yl)-2-methylpropanal?
The canonical SMILES for 3-(1-benzofuran-5-yl)-2-methylpropanal is CC(C=O)Cc1ccc2occc2c1.
What is the InChIKey of 3-(1-benzofuran-5-yl)-2-methylpropanal?
The InChIKey is GFSYCKWLXGWELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-9(8-13)6-10-2-3-12-11(7-10)4-5-14-12/h2-5,7-9H,6H2,1H3.
What are the key properties of 3-(1-benzofuran-5-yl)-2-methylpropanal?
3-(1-benzofuran-5-yl)-2-methylpropanal has a molecular weight of 188.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-5-yl)-2-methylpropanal is sourced from PubChem (CID 83829075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).