(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid

C8H8O4 — CID 141223387

IUPAC(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
SMILESC=C/C=C/OC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H8O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H,1H2,(H,9,10)/b5-4-,6-3+
InChIKeyZHNROTZWCOQQCE-XNYOYJNRSA-N
MW168.15 g/mol
LogP0.87
Rot. Bonds4

About (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid

(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid (PubChem CID 141223387) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
PubChem CID141223387
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid
SMILESC=C/C=C/OC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H8O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H,1H2,(H,9,10)/b5-4-,6-3+
InChIKeyZHNROTZWCOQQCE-XNYOYJNRSA-N
XLogP0.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
[(1E)-buta-1,3-dienyl] hydrogen carbonate
CID 102018408
(E)-3-prop-2-enoyloxyprop-2-enoic acid
CID 14647351
(Z)-4-octa-1,3-dienoxy-4-oxobut-2-enoic acid
CID 87949765
buta-1,3-dienyl carbamate
CID 174727921
ethenyl (2E)-penta-2,4-dienoate
CID 87528503
(Z)-4-oxo-4-pent-1-enoxybut-2-enoic acid
CID 150808319
but-3-enoic acid;(Z)-4-ethenoxy-4-oxobut-2-enoic acid
CID 175246297
buta-1,3-dienyl 2-hydroxyacetate
CID 174778577
(Z)-but-2-enedioic acid;hepta-1,3,5-triene
CID 162332753
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
bis(ethenyl) (Z)-but-2-enedioate;ethene
CID 174990906

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid (CID 141223387) is (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid is C=C/C=C/OC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid?
The InChIKey is ZHNROTZWCOQQCE-XNYOYJNRSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-3-6-12-8(11)5-4-7(9)10/h2-6H,1H2,(H,9,10)/b5-4-,6-3+.
What are the key properties of (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid?
(Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid has a molecular weight of 168.15 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(1E)-buta-1,3-dienoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 141223387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).