4-(2,5-diethoxy-2H-furan-5-yl)butanal

C12H20O4 — CID 21437431

IUPAC4-(2,5-diethoxy-2H-furan-5-yl)butanal
SMILESCCOC1C=CC(CCCC=O)(OCC)O1
InChIInChI=1S/C12H20O4/c1-3-14-11-7-9-12(16-11,15-4-2)8-5-6-10-13/h7,9-11H,3-6,8H2,1-2H3
InChIKeySPVBJINVULNESA-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.04
Rot. Bonds8

About 4-(2,5-diethoxy-2H-furan-5-yl)butanal

4-(2,5-diethoxy-2H-furan-5-yl)butanal (PubChem CID 21437431) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-(2,5-diethoxy-2H-furan-5-yl)butanal.

Molecular Properties

Compound Name4-(2,5-diethoxy-2H-furan-5-yl)butanal
PubChem CID21437431
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-(2,5-diethoxy-2H-furan-5-yl)butanal
SMILESCCOC1C=CC(CCCC=O)(OCC)O1
InChIInChI=1S/C12H20O4/c1-3-14-11-7-9-12(16-11,15-4-2)8-5-6-10-13/h7,9-11H,3-6,8H2,1-2H3
InChIKeySPVBJINVULNESA-UHFFFAOYSA-N
XLogP2.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.04
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diethoxy-2H-furan-5-yl)butanal?
The IUPAC name of 4-(2,5-diethoxy-2H-furan-5-yl)butanal (CID 21437431) is 4-(2,5-diethoxy-2H-furan-5-yl)butanal.
What is the SMILES notation for 4-(2,5-diethoxy-2H-furan-5-yl)butanal?
The canonical SMILES for 4-(2,5-diethoxy-2H-furan-5-yl)butanal is CCOC1C=CC(CCCC=O)(OCC)O1.
What is the InChIKey of 4-(2,5-diethoxy-2H-furan-5-yl)butanal?
The InChIKey is SPVBJINVULNESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-14-11-7-9-12(16-11,15-4-2)8-5-6-10-13/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of 4-(2,5-diethoxy-2H-furan-5-yl)butanal?
4-(2,5-diethoxy-2H-furan-5-yl)butanal has a molecular weight of 228.29 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diethoxy-2H-furan-5-yl)butanal is sourced from PubChem (CID 21437431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).