4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid

C16H18O7 — CID 78051988

IUPAC4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid
SMILESCCOC(=O)CCC(=O)C=Cc1ccc(C(=O)CCC(=O)O)o1
InChIInChI=1S/C16H18O7/c1-2-22-16(21)10-4-11(17)3-5-12-6-8-14(23-12)13(18)7-9-15(19)20/h3,5-6,8H,2,4,7,9-10H2,1H3,(H,19,20)
InChIKeyPTIHUOFQYJSSQU-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.25
Rot. Bonds10

About 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid

4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid (PubChem CID 78051988) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid
PubChem CID78051988
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid
SMILESCCOC(=O)CCC(=O)C=Cc1ccc(C(=O)CCC(=O)O)o1
InChIInChI=1S/C16H18O7/c1-2-22-16(21)10-4-11(17)3-5-12-6-8-14(23-12)13(18)7-9-15(19)20/h3,5-6,8H,2,4,7,9-10H2,1H3,(H,19,20)
InChIKeyPTIHUOFQYJSSQU-UHFFFAOYSA-N
XLogP2.25
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
ethyl 2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]-ethylamino]acetate
CID 54900830
ethyl 6-(3-methoxyphenyl)-4-oxohex-5-enoate
CID 175343436
4-ethoxy-4-oxobutanoic acid;hexane
CID 87078954
ethyl 4-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]-4-oxobutanoate
CID 169481133
3-[4-(4-ethoxy-4-oxobut-1-enyl)phenyl]propanoic acid
CID 170796668
4-[3-[5-(3-ethoxy-3-oxopropyl)furan-2-yl]prop-2-enoylamino]-2-hydroxybenzoic acid
CID 4892827
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
(E)-3-(5-acetylfuran-2-yl)prop-2-enoic acid
CID 2063488
ethyl 2-(5-formylfuran-2-yl)prop-2-enoate
CID 141152716

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid (CID 78051988) is 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid is CCOC(=O)CCC(=O)C=Cc1ccc(C(=O)CCC(=O)O)o1.
What is the InChIKey of 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid?
The InChIKey is PTIHUOFQYJSSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-2-22-16(21)10-4-11(17)3-5-12-6-8-14(23-12)13(18)7-9-15(19)20/h3,5-6,8H,2,4,7,9-10H2,1H3,(H,19,20).
What are the key properties of 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid?
4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid has a molecular weight of 322.31 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-ethoxy-3,6-dioxohex-1-enyl)furan-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 78051988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).