4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate

C12H18O6 — CID 173368296

IUPAC4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
SMILESC=COC(C)=O.CCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O4.C4H6O2/c1-2-3-6-12-8(11)5-4-7(9)10;1-3-6-4(2)5/h4-5H,2-3,6H2,1H3,(H,9,10);3H,1H2,2H3
InChIKeyOAXIABLJUFVKAX-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.66
Rot. Bonds6

About 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate

4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate (PubChem CID 173368296) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate.

Molecular Properties

Compound Name4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
PubChem CID173368296
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
SMILESC=COC(C)=O.CCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C8H12O4.C4H6O2/c1-2-3-6-12-8(11)5-4-7(9)10;1-3-6-4(2)5/h4-5H,2-3,6H2,1H3,(H,9,10);3H,1H2,2H3
InChIKeyOAXIABLJUFVKAX-UHFFFAOYSA-N
XLogP1.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 162224725
4-butoxycarbonylpenta-2,4-dienoic acid;ethenyl acetate
CID 87783629
butyl prop-2-enoate;ethenyl acetate
CID 23373234
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
ethanol;ethenyl acetate;(Z)-4-ethoxy-4-oxobut-2-enoic acid
CID 88688200
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
butyl prop-2-enoate;ethenyl acetate;2-hydroxyethyl prop-2-enoate
CID 158722380
ethenyl acetate;octyl prop-2-enoate
CID 22497770
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate?
The IUPAC name of 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate (CID 173368296) is 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate.
What is the SMILES notation for 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate?
The canonical SMILES for 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate is C=COC(C)=O.CCCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate?
The InChIKey is OAXIABLJUFVKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C4H6O2/c1-2-3-6-12-8(11)5-4-7(9)10;1-3-6-4(2)5/h4-5H,2-3,6H2,1H3,(H,9,10);3H,1H2,2H3.
What are the key properties of 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate?
4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate has a molecular weight of 258.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-4-oxobut-2-enoic acid;ethenyl acetate is sourced from PubChem (CID 173368296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).