ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate

C16H18O9 — CID 102273426

IUPACethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)OC(=O)C(O/C=C/C(=O)OC)=C1C(C)=O
InChIInChI=1S/C16H18O9/c1-5-23-15(21)16(8-9(2)17)12(10(3)18)13(14(20)25-16)24-7-6-11(19)22-4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeySWLULXZNENMLEO-VOTSOKGWSA-N
MW354.31 g/mol
LogP0.37
Rot. Bonds8

About ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate

ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate (PubChem CID 102273426) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
PubChem CID102273426
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Nameethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)OC(=O)C(O/C=C/C(=O)OC)=C1C(C)=O
InChIInChI=1S/C16H18O9/c1-5-23-15(21)16(8-9(2)17)12(10(3)18)13(14(20)25-16)24-7-6-11(19)22-4/h6-7H,5,8H2,1-4H3/b7-6+
InChIKeySWLULXZNENMLEO-VOTSOKGWSA-N
XLogP0.37
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 90882
Ethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 90883
ethyl (2E)-2-[3-[(5R)-6-methoxy-2,10-dioxo-1-oxaspiro[4.5]deca-6,8-dien-4-yl]propylidene]hex-5-enoate
CID 135012167
1-Methylethyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-2-furoate
CID 16205604
Propyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)furoate
CID 44144836
Butyl 3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)furoate
CID 44145272
5-Butyl-5-ethyl-4,5-dihydro-4-oxofuran-2-carboxylic acid methyl ester
CID 53999736
methyl (2R)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 51409890
methyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 51409891
propyl (2S)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 98007573
propyl (2R)-3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
CID 98007574
4-Acetyl-5-methoxycarbonyl-2-oxo-5-(2-oxopropyl)furan-3-olate
CID 101006156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The IUPAC name of ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate (CID 102273426) is ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The canonical SMILES for ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate is CCOC(=O)C1(CC(C)=O)OC(=O)C(O/C=C/C(=O)OC)=C1C(C)=O.
What is the InChIKey of ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
The InChIKey is SWLULXZNENMLEO-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18O9/c1-5-23-15(21)16(8-9(2)17)12(10(3)18)13(14(20)25-16)24-7-6-11(19)22-4/h6-7H,5,8H2,1-4H3/b7-6+.
What are the key properties of ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate?
ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate has a molecular weight of 354.31 g/mol, XLogP of 0.37, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetyl-4-[(E)-3-methoxy-3-oxoprop-1-enoxy]-5-oxo-2-(2-oxopropyl)furan-2-carboxylate is sourced from PubChem (CID 102273426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).