(Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde

C20H16O12 — CID 161222476

IUPAC(Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde
SMILESO=C1C=CC(=O)O1.O=Cc1ccc(CO)o1.O=Cc1ccc(COC(=O)/C=C\C(=O)O)o1
InChIInChI=1S/C10H8O6.C6H6O3.C4H2O3/c11-5-7-1-2-8(16-7)6-15-10(14)4-3-9(12)13;7-3-5-1-2-6(4-8)9-5;5-3-1-2-4(6)7-3/h1-5H,6H2,(H,12,13);1-3,8H,4H2;1-2H/b4-3-;;
InChIKeyUXRVHLXJEYBBAX-GSBNXNDCSA-N
MW448.34 g/mol
LogP0.99
Rot. Bonds7

About (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde

(Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde (PubChem CID 161222476) has the molecular formula C20H16O12 and a molecular weight of 448.34 g/mol. Its IUPAC name is (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name(Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde
PubChem CID161222476
Molecular FormulaC20H16O12
Molecular Weight448.34 g/mol
Exact Mass448.06
IUPAC Name(Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde
SMILESO=C1C=CC(=O)O1.O=Cc1ccc(CO)o1.O=Cc1ccc(COC(=O)/C=C\C(=O)O)o1
InChIInChI=1S/C10H8O6.C6H6O3.C4H2O3/c11-5-7-1-2-8(16-7)6-15-10(14)4-3-9(12)13;7-3-5-1-2-6(4-8)9-5;5-3-1-2-4(6)7-3/h1-5H,6H2,(H,12,13);1-3,8H,4H2;1-2H/b4-3-;;
InChIKeyUXRVHLXJEYBBAX-GSBNXNDCSA-N
XLogP0.99
TPSA187.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.34
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde?
The IUPAC name of (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde (CID 161222476) is (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde.
What is the SMILES notation for (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde?
The canonical SMILES for (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde is O=C1C=CC(=O)O1.O=Cc1ccc(CO)o1.O=Cc1ccc(COC(=O)/C=C\C(=O)O)o1.
What is the InChIKey of (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde?
The InChIKey is UXRVHLXJEYBBAX-GSBNXNDCSA-N. The full InChI is InChI=1S/C10H8O6.C6H6O3.C4H2O3/c11-5-7-1-2-8(16-7)6-15-10(14)4-3-9(12)13;7-3-5-1-2-6(4-8)9-5;5-3-1-2-4(6)7-3/h1-5H,6H2,(H,12,13);1-3,8H,4H2;1-2H/b4-3-;;.
What are the key properties of (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde?
(Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde has a molecular weight of 448.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(5-formylfuran-2-yl)methoxy]-4-oxobut-2-enoic acid;furan-2,5-dione;5-(hydroxymethyl)furan-2-carbaldehyde is sourced from PubChem (CID 161222476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).