4-but-3-enoyloxybut-2-enoic acid

C8H10O4 — CID 123546814

IUPAC4-but-3-enoyloxybut-2-enoic acid
SMILESC=CCC(=O)OCC=CC(=O)O
InChIInChI=1S/C8H10O4/c1-2-4-8(11)12-6-3-5-7(9)10/h2-3,5H,1,4,6H2,(H,9,10)
InChIKeyKYBWUTJKMBQLAJ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.75
Rot. Bonds5

About 4-but-3-enoyloxybut-2-enoic acid

4-but-3-enoyloxybut-2-enoic acid (PubChem CID 123546814) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-but-3-enoyloxybut-2-enoic acid.

Molecular Properties

Compound Name4-but-3-enoyloxybut-2-enoic acid
PubChem CID123546814
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-but-3-enoyloxybut-2-enoic acid
SMILESC=CCC(=O)OCC=CC(=O)O
InChIInChI=1S/C8H10O4/c1-2-4-8(11)12-6-3-5-7(9)10/h2-3,5H,1,4,6H2,(H,9,10)
InChIKeyKYBWUTJKMBQLAJ-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;prop-2-enyl but-3-enoate
CID 88514758
prop-2-enyl 4-hydroxybut-3-enoate
CID 173111273
prop-2-enyl (3E)-hexa-3,5-dienoate
CID 12943289
4-hydroperoxybut-2-enoic acid
CID 54116733
(E)-6-ethenoxy-6-oxohex-2-enoic acid
CID 67924628
(E)-5-oxo-5-propoxypent-2-enoic acid
CID 101278075
5-ethenoxy-5-oxopent-2-enoic acid;2-methylprop-2-enoic acid
CID 87713919
benzyl but-3-enoate
CID 11019385
4-[amino(hydroxy)phosphinothioyl]oxybut-2-enoic acid
CID 173247220
(E)-4-(fluoromethoxy)but-2-enoic acid
CID 140934870
[(2E)-3,7-dimethylocta-2,6-dienyl] but-3-enoate
CID 139889116
hepta-2,5-dienedioic acid
CID 74058962

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoyloxybut-2-enoic acid?
The IUPAC name of 4-but-3-enoyloxybut-2-enoic acid (CID 123546814) is 4-but-3-enoyloxybut-2-enoic acid.
What is the SMILES notation for 4-but-3-enoyloxybut-2-enoic acid?
The canonical SMILES for 4-but-3-enoyloxybut-2-enoic acid is C=CCC(=O)OCC=CC(=O)O.
What is the InChIKey of 4-but-3-enoyloxybut-2-enoic acid?
The InChIKey is KYBWUTJKMBQLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-2-4-8(11)12-6-3-5-7(9)10/h2-3,5H,1,4,6H2,(H,9,10).
What are the key properties of 4-but-3-enoyloxybut-2-enoic acid?
4-but-3-enoyloxybut-2-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoyloxybut-2-enoic acid is sourced from PubChem (CID 123546814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).