ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid

C15H18O10 — CID 173313734

IUPACethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid
SMILESC=CCOC(=O)C=CC(=O)O.C=COC(C)=O.O=C1CC(O)C(=O)O1
InChIInChI=1S/C7H8O4.C4H4O4.C4H6O2/c1-2-5-11-7(10)4-3-6(8)9;5-2-1-3(6)8-4(2)7;1-3-6-4(2)5/h2-4H,1,5H2,(H,8,9);2,5H,1H2;3H,1H2,2H3
InChIKeyUNKIMJBPOFAIPN-UHFFFAOYSA-N
MW358.30 g/mol
LogP-0.13
Rot. Bonds5

About ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid

ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid (PubChem CID 173313734) has the molecular formula C15H18O10 and a molecular weight of 358.30 g/mol. Its IUPAC name is ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid.

Molecular Properties

Compound Nameethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid
PubChem CID173313734
Molecular FormulaC15H18O10
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC Nameethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid
SMILESC=CCOC(=O)C=CC(=O)O.C=COC(C)=O.O=C1CC(O)C(=O)O1
InChIInChI=1S/C7H8O4.C4H4O4.C4H6O2/c1-2-5-11-7(10)4-3-6(8)9;5-2-1-3(6)8-4(2)7;1-3-6-4(2)5/h2-4H,1,5H2,(H,8,9);2,5H,1H2;3H,1H2,2H3
InChIKeyUNKIMJBPOFAIPN-UHFFFAOYSA-N
XLogP-0.13
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 88688200
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
ethenyl acetate;prop-2-enyl prop-2-enoate;hydrochloride
CID 88696275
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
(3R)-3-hydroxyoxolane-2,5-dione
CID 118327209
3-hydroxyoxolane-2,5-dione;3-prop-2-enyloxolane-2,5-dione
CID 174972510
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
chloroethene;ethenol;4-ethenoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173332547
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
CID 87169103

Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid?
The IUPAC name of ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid (CID 173313734) is ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid.
What is the SMILES notation for ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid?
The canonical SMILES for ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid is C=CCOC(=O)C=CC(=O)O.C=COC(C)=O.O=C1CC(O)C(=O)O1.
What is the InChIKey of ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid?
The InChIKey is UNKIMJBPOFAIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4.C4H4O4.C4H6O2/c1-2-5-11-7(10)4-3-6(8)9;5-2-1-3(6)8-4(2)7;1-3-6-4(2)5/h2-4H,1,5H2,(H,8,9);2,5H,1H2;3H,1H2,2H3.
What are the key properties of ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid?
ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid has a molecular weight of 358.30 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;3-hydroxyoxolane-2,5-dione;4-oxo-4-prop-2-enoxybut-2-enoic acid is sourced from PubChem (CID 173313734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).