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

C18H30O6 — CID 162224725

IUPAC4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
SMILESC=COC(C)=O.CCCCCCCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C14H24O4.C4H6O2/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;1-3-6-4(2)5/h10-11H,2-9,12H2,1H3,(H,15,16);3H,1H2,2H3
InChIKeyZUPFMXKVGNGMHO-UHFFFAOYSA-N
MW342.43 g/mol
LogP4.00
Rot. Bonds12

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

4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate (PubChem CID 162224725) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate.

Molecular Properties

Compound Name4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
PubChem CID162224725
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate
SMILESC=COC(C)=O.CCCCCCCCCCOC(=O)C=CC(=O)O
InChIInChI=1S/C14H24O4.C4H6O2/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;1-3-6-4(2)5/h10-11H,2-9,12H2,1H3,(H,15,16);3H,1H2,2H3
InChIKeyZUPFMXKVGNGMHO-UHFFFAOYSA-N
XLogP4.00
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 54.00
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-butoxy-4-oxobut-2-enoic acid;ethenyl acetate
CID 173368296
ethenyl acetate;octyl prop-2-enoate
CID 22497770
(Z)-but-2-enedioic acid;dihexyl (Z)-but-2-enedioate
CID 162327532
butane;(Z)-4-hexoxy-4-oxobut-2-enoic acid
CID 87152048
tetrasodium;(E)-but-2-enedioic acid;bis(dioctadecyl (E)-but-2-enedioate)
CID 174523297
4-octadecoxy-4-oxobut-2-enoic acid;dihydrate
CID 158282603
(Z)-4-decoxy-4-oxobut-2-enoic acid;hydrochloride
CID 87872279
potassium;hydride;(E)-4-octadecoxy-4-oxobut-2-enoic acid
CID 173069709
sodium;(E)-4-dodecoxy-4-oxobut-2-enoic acid;hydride
CID 173139004
diheptyl but-2-enedioate;ethene
CID 173308008
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate?
The IUPAC name of 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate (CID 162224725) is 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate.
What is the SMILES notation for 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate?
The canonical SMILES for 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate is C=COC(C)=O.CCCCCCCCCCOC(=O)C=CC(=O)O.
What is the InChIKey of 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate?
The InChIKey is ZUPFMXKVGNGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4.C4H6O2/c1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;1-3-6-4(2)5/h10-11H,2-9,12H2,1H3,(H,15,16);3H,1H2,2H3.
What are the key properties of 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate?
4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate has a molecular weight of 342.43 g/mol, XLogP of 4.00, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-4-oxobut-2-enoic acid;ethenyl acetate is sourced from PubChem (CID 162224725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).