furan-2,5-dione;2-methylbut-2-enoic acid

C9H10O5 — CID 173069804

IUPACfuran-2,5-dione;2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)O.O=C1C=CC(=O)O1
InChIInChI=1S/C5H8O2.C4H2O3/c1-3-4(2)5(6)7;5-3-1-2-4(6)7-3/h3H,1-2H3,(H,6,7);1-2H
InChIKeyYALKHSIFHZUBSY-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.66
Rot. Bonds1

About furan-2,5-dione;2-methylbut-2-enoic acid

furan-2,5-dione;2-methylbut-2-enoic acid (PubChem CID 173069804) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is furan-2,5-dione;2-methylbut-2-enoic acid.

Molecular Properties

Compound Namefuran-2,5-dione;2-methylbut-2-enoic acid
PubChem CID173069804
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Namefuran-2,5-dione;2-methylbut-2-enoic acid
SMILESCC=C(C)C(=O)O.O=C1C=CC(=O)O1
InChIInChI=1S/C5H8O2.C4H2O3/c1-3-4(2)5(6)7;5-3-1-2-4(6)7-3/h3H,1-2H3,(H,6,7);1-2H
InChIKeyYALKHSIFHZUBSY-UHFFFAOYSA-N
XLogP0.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

furan-2,5-dione;propan-2-one
CID 18405815
2-methylbut-2-enoic acid;yttrium
CID 76824008
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
2-methylbut-2-enoic acid;silane
CID 173038853
furan-2,5-dione;tetrakis(prop-1-ene)
CID 90659509
CID 172698071
CID 172698071
2-methylbut-2-enoic acid;terephthalic acid
CID 161452509
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911
but-2-enedioic acid;furan-2,5-dione;2-methylbut-2-enedioic acid;2-methylidenebutanedioic acid
CID 157215300
furan-2,5-dione;2-methylidenebutanoic acid
CID 87835686
cyclodecane;methanol;2-methylbut-2-enoic acid
CID 174824435

Frequently Asked Questions

What is the IUPAC name of furan-2,5-dione;2-methylbut-2-enoic acid?
The IUPAC name of furan-2,5-dione;2-methylbut-2-enoic acid (CID 173069804) is furan-2,5-dione;2-methylbut-2-enoic acid.
What is the SMILES notation for furan-2,5-dione;2-methylbut-2-enoic acid?
The canonical SMILES for furan-2,5-dione;2-methylbut-2-enoic acid is CC=C(C)C(=O)O.O=C1C=CC(=O)O1.
What is the InChIKey of furan-2,5-dione;2-methylbut-2-enoic acid?
The InChIKey is YALKHSIFHZUBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H2O3/c1-3-4(2)5(6)7;5-3-1-2-4(6)7-3/h3H,1-2H3,(H,6,7);1-2H.
What are the key properties of furan-2,5-dione;2-methylbut-2-enoic acid?
furan-2,5-dione;2-methylbut-2-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2,5-dione;2-methylbut-2-enoic acid is sourced from PubChem (CID 173069804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).