diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate

C16H20O6 — CID 102311245

IUPACdiethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
SMILESC=C=CCC(CC1=CC(=O)OC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H20O6/c1-4-7-8-16(14(18)20-5-2,15(19)21-6-3)10-12-9-13(17)22-11-12/h7,9H,1,5-6,8,10-11H2,2-3H3
InChIKeyMZWDWDCCUFZVII-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.70
Rot. Bonds8

About diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate

diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate (PubChem CID 102311245) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
PubChem CID102311245
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namediethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate
SMILESC=C=CCC(CC1=CC(=O)OC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H20O6/c1-4-7-8-16(14(18)20-5-2,15(19)21-6-3)10-12-9-13(17)22-11-12/h7,9H,1,5-6,8,10-11H2,2-3H3
InChIKeyMZWDWDCCUFZVII-UHFFFAOYSA-N
XLogP1.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate (CID 102311245) is diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate is C=C=CCC(CC1=CC(=O)OC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
The InChIKey is MZWDWDCCUFZVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-4-7-8-16(14(18)20-5-2,15(19)21-6-3)10-12-9-13(17)22-11-12/h7,9H,1,5-6,8,10-11H2,2-3H3.
What are the key properties of diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate?
diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate has a molecular weight of 308.33 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-buta-2,3-dienyl-2-[(5-oxo-2H-furan-3-yl)methyl]propanedioate is sourced from PubChem (CID 102311245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).