3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde

C15H16O4 — CID 22615100

IUPAC3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde
SMILESCc1c(C=O)oc2cccc(OC3CCCCO3)c12
InChIInChI=1S/C15H16O4/c1-10-13(9-16)18-11-5-4-6-12(15(10)11)19-14-7-2-3-8-17-14/h4-6,9,14H,2-3,7-8H2,1H3
InChIKeyAPHPQOGKNJFYSS-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.46
Rot. Bonds3

About 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde

3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde (PubChem CID 22615100) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde
PubChem CID22615100
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde
SMILESCc1c(C=O)oc2cccc(OC3CCCCO3)c12
InChIInChI=1S/C15H16O4/c1-10-13(9-16)18-11-5-4-6-12(15(10)11)19-14-7-2-3-8-17-14/h4-6,9,14H,2-3,7-8H2,1H3
InChIKeyAPHPQOGKNJFYSS-UHFFFAOYSA-N
XLogP3.46
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde?
The IUPAC name of 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde (CID 22615100) is 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde.
What is the SMILES notation for 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde?
The canonical SMILES for 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde is Cc1c(C=O)oc2cccc(OC3CCCCO3)c12.
What is the InChIKey of 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde?
The InChIKey is APHPQOGKNJFYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-13(9-16)18-11-5-4-6-12(15(10)11)19-14-7-2-3-8-17-14/h4-6,9,14H,2-3,7-8H2,1H3.
What are the key properties of 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde?
3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde has a molecular weight of 260.29 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-2-yloxy)-1-benzofuran-2-carbaldehyde is sourced from PubChem (CID 22615100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).