3-(3-methyl-1-benzofuran-6-yl)propanal

C12H12O2 — CID 117281065

IUPAC3-(3-methyl-1-benzofuran-6-yl)propanal
SMILESCc1coc2cc(CCC=O)ccc12
InChIInChI=1S/C12H12O2/c1-9-8-14-12-7-10(3-2-6-13)4-5-11(9)12/h4-8H,2-3H2,1H3
InChIKeyMYEZJCXOPHKTQY-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.87
Rot. Bonds3

About 3-(3-methyl-1-benzofuran-6-yl)propanal

3-(3-methyl-1-benzofuran-6-yl)propanal (PubChem CID 117281065) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-6-yl)propanal.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-6-yl)propanal
PubChem CID117281065
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-(3-methyl-1-benzofuran-6-yl)propanal
SMILESCc1coc2cc(CCC=O)ccc12
InChIInChI=1S/C12H12O2/c1-9-8-14-12-7-10(3-2-6-13)4-5-11(9)12/h4-8H,2-3H2,1H3
InChIKeyMYEZJCXOPHKTQY-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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-(3-methyl-1-benzofuran-6-yl)propanal?
The IUPAC name of 3-(3-methyl-1-benzofuran-6-yl)propanal (CID 117281065) is 3-(3-methyl-1-benzofuran-6-yl)propanal.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-6-yl)propanal?
The canonical SMILES for 3-(3-methyl-1-benzofuran-6-yl)propanal is Cc1coc2cc(CCC=O)ccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-6-yl)propanal?
The InChIKey is MYEZJCXOPHKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-9-8-14-12-7-10(3-2-6-13)4-5-11(9)12/h4-8H,2-3H2,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-6-yl)propanal?
3-(3-methyl-1-benzofuran-6-yl)propanal has a molecular weight of 188.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-6-yl)propanal is sourced from PubChem (CID 117281065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).