but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid

C10H12O6 — CID 175246297

IUPACbut-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid
SMILESC=CCC(=O)O.C=COC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H6O4.C4H6O2/c1-2-10-6(9)4-3-5(7)8;1-2-3-4(5)6/h2-4H,1H2,(H,7,8);2H,1,3H2,(H,5,6)/b4-3-;
InChIKeyWRWHASQSMUNQHI-LNKPDPKZSA-N
MW228.20 g/mol
LogP0.96
Rot. Bonds5

About but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid

but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid (PubChem CID 175246297) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Namebut-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid
PubChem CID175246297
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Namebut-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid
SMILESC=CCC(=O)O.C=COC(=O)/C=C\C(=O)O
InChIInChI=1S/C6H6O4.C4H6O2/c1-2-10-6(9)4-3-5(7)8;1-2-3-4(5)6/h2-4H,1H2,(H,7,8);2H,1,3H2,(H,5,6)/b4-3-;
InChIKeyWRWHASQSMUNQHI-LNKPDPKZSA-N
XLogP0.96
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(ethenyl) (Z)-but-2-enedioate;ethene
CID 174990906
but-3-enoic acid;ethenyl propanoate
CID 157316958
chloroethene;ethenol;4-ethenoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173332547
but-3-enoic acid;dichloromethane
CID 174886985
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
CID 141223387
but-3-enoic acid;sulfuric acid
CID 87373537
but-2-enoic acid;but-3-enoic acid;ethenyl 7,7-dimethyloctanoate
CID 173426194
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
(E)-4-(2-ethenoxyethoxy)-4-oxobut-2-enoic acid
CID 139924951
(Z)-4-oxo-4-pent-4-enoxybut-2-enoic acid
CID 141049132
(E)-but-2-enedioic acid;ethenoxyethene
CID 87702747

Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid?
The IUPAC name of but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid (CID 175246297) is but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid?
The canonical SMILES for but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid is C=CCC(=O)O.C=COC(=O)/C=C\C(=O)O.
What is the InChIKey of but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid?
The InChIKey is WRWHASQSMUNQHI-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H6O4.C4H6O2/c1-2-10-6(9)4-3-5(7)8;1-2-3-4(5)6/h2-4H,1H2,(H,7,8);2H,1,3H2,(H,5,6)/b4-3-;.
What are the key properties of but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid?
but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid has a molecular weight of 228.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 175246297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).