4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid

C12H14O6 — CID 88505424

IUPAC4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid
SMILESCC=C=COC(=O)/C=C\C(=O)OCCCC(=O)O
InChIInChI=1S/C12H14O6/c1-2-3-8-17-11(15)6-7-12(16)18-9-4-5-10(13)14/h2,6-8H,4-5,9H2,1H3,(H,13,14)/b7-6-
InChIKeyMXGWFIUCKWGLJD-SREVYHEPSA-N
MW254.24 g/mol
LogP1.18
Rot. Bonds7

About 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid

4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid (PubChem CID 88505424) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid
PubChem CID88505424
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid
SMILESCC=C=COC(=O)/C=C\C(=O)OCCCC(=O)O
InChIInChI=1S/C12H14O6/c1-2-3-8-17-11(15)6-7-12(16)18-9-4-5-10(13)14/h2,6-8H,4-5,9H2,1H3,(H,13,14)/b7-6-
InChIKeyMXGWFIUCKWGLJD-SREVYHEPSA-N
XLogP1.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.18
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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid?
The IUPAC name of 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid (CID 88505424) is 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid.
What is the SMILES notation for 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid?
The canonical SMILES for 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid is CC=C=COC(=O)/C=C\C(=O)OCCCC(=O)O.
What is the InChIKey of 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid?
The InChIKey is MXGWFIUCKWGLJD-SREVYHEPSA-N. The full InChI is InChI=1S/C12H14O6/c1-2-3-8-17-11(15)6-7-12(16)18-9-4-5-10(13)14/h2,6-8H,4-5,9H2,1H3,(H,13,14)/b7-6-.
What are the key properties of 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid?
4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-buta-1,2-dienoxy-4-oxobut-2-enoyl]oxybutanoic acid is sourced from PubChem (CID 88505424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).