1,4-dibutoxy-1,4-dioxobut-2-en-2-olate

C12H19O5- — CID 59075434

IUPAC1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
SMILESCCCCOC(=O)C=C([O-])C(=O)OCCCC
InChIInChI=1S/C12H20O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9,13H,3-8H2,1-2H3/p-1
InChIKeyLQYXAPWGFHSILO-UHFFFAOYSA-M
MW243.28 g/mol
LogP0.92
Rot. Bonds8

About 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate

1,4-dibutoxy-1,4-dioxobut-2-en-2-olate (PubChem CID 59075434) has the molecular formula C12H19O5- and a molecular weight of 243.28 g/mol. Its IUPAC name is 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate.

Molecular Properties

Compound Name1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
PubChem CID59075434
Molecular FormulaC12H19O5-
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name1,4-dibutoxy-1,4-dioxobut-2-en-2-olate
SMILESCCCCOC(=O)C=C([O-])C(=O)OCCCC
InChIInChI=1S/C12H20O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9,13H,3-8H2,1-2H3/p-1
InChIKeyLQYXAPWGFHSILO-UHFFFAOYSA-M
XLogP0.92
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
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

dibutyl (E)-2-iodobut-2-enedioate
CID 87924645
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
(Z)-5-butoxy-3-butoxycarbonyl-5-oxopent-3-enoic acid
CID 174870644
butyl 3-hydroxybut-2-enoate
CID 86173564
dibutyl (Z)-2-(2-methylpropyl)but-2-enedioate
CID 87865654
butyl (Z)-3-methyl-4-oxopent-2-enoate
CID 122472047
4-O-butyl 1-O-methyl 2-methylbut-2-enedioate
CID 175490219
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-dodecyl 4-O-hexadecyl 2-hexadecylbut-2-enedioate
CID 173374288
acetic acid;dibutyl (Z)-2-ethenylbut-2-enedioate
CID 174802121
dibutyl 2,5-dioxohexanedioate
CID 90415648
CID 57489595
CID 57489595

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate?
The IUPAC name of 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate (CID 59075434) is 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate.
What is the SMILES notation for 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate?
The canonical SMILES for 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate is CCCCOC(=O)C=C([O-])C(=O)OCCCC.
What is the InChIKey of 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate?
The InChIKey is LQYXAPWGFHSILO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h9,13H,3-8H2,1-2H3/p-1.
What are the key properties of 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate?
1,4-dibutoxy-1,4-dioxobut-2-en-2-olate has a molecular weight of 243.28 g/mol, XLogP of 0.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutoxy-1,4-dioxobut-2-en-2-olate is sourced from PubChem (CID 59075434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).