dibutyl (Z)-2,3-dibutylbut-2-enedioate

C20H36O4 — CID 87559557

IUPACdibutyl (Z)-2,3-dibutylbut-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/CCCC)C(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-5-9-13-17(19(21)23-15-11-7-3)18(14-10-6-2)20(22)24-16-12-8-4/h5-16H2,1-4H3/b18-17-
InChIKeyZLAYNMZYTFLYBS-ZCXUNETKSA-N
MW340.50 g/mol
LogP5.35
Rot. Bonds14

About dibutyl (Z)-2,3-dibutylbut-2-enedioate

dibutyl (Z)-2,3-dibutylbut-2-enedioate (PubChem CID 87559557) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is dibutyl (Z)-2,3-dibutylbut-2-enedioate.

Molecular Properties

Compound Namedibutyl (Z)-2,3-dibutylbut-2-enedioate
PubChem CID87559557
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namedibutyl (Z)-2,3-dibutylbut-2-enedioate
SMILESCCCCOC(=O)/C(CCCC)=C(/CCCC)C(=O)OCCCC
InChIInChI=1S/C20H36O4/c1-5-9-13-17(19(21)23-15-11-7-3)18(14-10-6-2)20(22)24-16-12-8-4/h5-16H2,1-4H3/b18-17-
InChIKeyZLAYNMZYTFLYBS-ZCXUNETKSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 dibutyl (Z)-2,3-dibutylbut-2-enedioate?
The IUPAC name of dibutyl (Z)-2,3-dibutylbut-2-enedioate (CID 87559557) is dibutyl (Z)-2,3-dibutylbut-2-enedioate.
What is the SMILES notation for dibutyl (Z)-2,3-dibutylbut-2-enedioate?
The canonical SMILES for dibutyl (Z)-2,3-dibutylbut-2-enedioate is CCCCOC(=O)/C(CCCC)=C(/CCCC)C(=O)OCCCC.
What is the InChIKey of dibutyl (Z)-2,3-dibutylbut-2-enedioate?
The InChIKey is ZLAYNMZYTFLYBS-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-13-17(19(21)23-15-11-7-3)18(14-10-6-2)20(22)24-16-12-8-4/h5-16H2,1-4H3/b18-17-.
What are the key properties of dibutyl (Z)-2,3-dibutylbut-2-enedioate?
dibutyl (Z)-2,3-dibutylbut-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (Z)-2,3-dibutylbut-2-enedioate is sourced from PubChem (CID 87559557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).