but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid

C18H18O15 — CID 157215300

IUPACbut-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.O=C1C=CC(=O)O1
InChIInChI=1S/2C5H6O4.C4H4O4.C4H2O3/c2*1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h2H,1H3,(H,6,7)(H,8,9);1-2H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H
InChIKeyASIPRSUOXXAUDF-UHFFFAOYSA-N
MW474.33 g/mol
LogP-0.46
Rot. Bonds7

About but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid

but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid (PubChem CID 157215300) has the molecular formula C18H18O15 and a molecular weight of 474.33 g/mol. Its IUPAC name is but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
PubChem CID157215300
Molecular FormulaC18H18O15
Molecular Weight474.33 g/mol
Exact Mass474.06
IUPAC Namebut-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
SMILESC=C(CC(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.O=C1C=CC(=O)O1
InChIInChI=1S/2C5H6O4.C4H4O4.C4H2O3/c2*1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h2H,1H3,(H,6,7)(H,8,9);1-2H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H
InChIKeyASIPRSUOXXAUDF-UHFFFAOYSA-N
XLogP-0.46
TPSA267.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.33
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?
The IUPAC name of but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid (CID 157215300) is but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid.
What is the SMILES notation for but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?
The canonical SMILES for but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid is C=C(CC(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.O=C1C=CC(=O)O1.
What is the InChIKey of but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?
The InChIKey is ASIPRSUOXXAUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4.C4H4O4.C4H2O3/c2*1-3(5(8)9)2-4(6)7;5-3(6)1-2-4(7)8;5-3-1-2-4(6)7-3/h2H,1H3,(H,6,7)(H,8,9);1-2H2,(H,6,7)(H,8,9);1-2H,(H,5,6)(H,7,8);1-2H.
What are the key properties of but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid?
but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid has a molecular weight of 474.33 g/mol, XLogP of -0.46, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid is sourced from PubChem (CID 157215300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).