2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde

C13H16O4 — CID 122453981

IUPAC2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde
SMILESCCOC(C=O)C1C(=O)CC2=COCC2=C1C
InChIInChI=1S/C13H16O4/c1-3-17-12(5-14)13-8(2)10-7-16-6-9(10)4-11(13)15/h5-6,12-13H,3-4,7H2,1-2H3
InChIKeyFZGMFRZDWAKLGF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.41
Rot. Bonds4

About 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde

2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde (PubChem CID 122453981) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde.

Molecular Properties

Compound Name2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde
PubChem CID122453981
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde
SMILESCCOC(C=O)C1C(=O)CC2=COCC2=C1C
InChIInChI=1S/C13H16O4/c1-3-17-12(5-14)13-8(2)10-7-16-6-9(10)4-11(13)15/h5-6,12-13H,3-4,7H2,1-2H3
InChIKeyFZGMFRZDWAKLGF-UHFFFAOYSA-N
XLogP1.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.41
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 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
The IUPAC name of 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde (CID 122453981) is 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde.
What is the SMILES notation for 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
The canonical SMILES for 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde is CCOC(C=O)C1C(=O)CC2=COCC2=C1C.
What is the InChIKey of 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
The InChIKey is FZGMFRZDWAKLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-17-12(5-14)13-8(2)10-7-16-6-9(10)4-11(13)15/h5-6,12-13H,3-4,7H2,1-2H3.
What are the key properties of 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde?
2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(4-methyl-6-oxo-5,7-dihydro-3H-2-benzofuran-5-yl)acetaldehyde is sourced from PubChem (CID 122453981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).