3-(2,5-dimethoxy-2H-furan-5-yl)propanal

C9H14O4 — CID 12770868

IUPAC3-(2,5-dimethoxy-2H-furan-5-yl)propanal
SMILESCOC1C=CC(CCC=O)(OC)O1
InChIInChI=1S/C9H14O4/c1-11-8-4-6-9(12-2,13-8)5-3-7-10/h4,6-8H,3,5H2,1-2H3
InChIKeyXBXLHZSIGNWTOU-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds5

About 3-(2,5-dimethoxy-2H-furan-5-yl)propanal

3-(2,5-dimethoxy-2H-furan-5-yl)propanal (PubChem CID 12770868) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-2H-furan-5-yl)propanal.

Molecular Properties

Compound Name3-(2,5-dimethoxy-2H-furan-5-yl)propanal
PubChem CID12770868
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name3-(2,5-dimethoxy-2H-furan-5-yl)propanal
SMILESCOC1C=CC(CCC=O)(OC)O1
InChIInChI=1S/C9H14O4/c1-11-8-4-6-9(12-2,13-8)5-3-7-10/h4,6-8H,3,5H2,1-2H3
InChIKeyXBXLHZSIGNWTOU-UHFFFAOYSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-2H-furan-5-yl)propanal?
The IUPAC name of 3-(2,5-dimethoxy-2H-furan-5-yl)propanal (CID 12770868) is 3-(2,5-dimethoxy-2H-furan-5-yl)propanal.
What is the SMILES notation for 3-(2,5-dimethoxy-2H-furan-5-yl)propanal?
The canonical SMILES for 3-(2,5-dimethoxy-2H-furan-5-yl)propanal is COC1C=CC(CCC=O)(OC)O1.
What is the InChIKey of 3-(2,5-dimethoxy-2H-furan-5-yl)propanal?
The InChIKey is XBXLHZSIGNWTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-11-8-4-6-9(12-2,13-8)5-3-7-10/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxy-2H-furan-5-yl)propanal?
3-(2,5-dimethoxy-2H-furan-5-yl)propanal has a molecular weight of 186.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-2H-furan-5-yl)propanal is sourced from PubChem (CID 12770868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).