bis(2-ethylbutyl) (E)-but-2-enedioate

C16H28O4 — CID 6437184

IUPACbis(2-ethylbutyl) (E)-but-2-enedioate
SMILESCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CC
InChIInChI=1S/C16H28O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyJXHKBPVSQSRMKJ-MDZDMXLPSA-N
MW284.40 g/mol
LogP3.50
Rot. Bonds10

About bis(2-ethylbutyl) (E)-but-2-enedioate

bis(2-ethylbutyl) (E)-but-2-enedioate (PubChem CID 6437184) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is bis(2-ethylbutyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-ethylbutyl) (E)-but-2-enedioate
PubChem CID6437184
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Namebis(2-ethylbutyl) (E)-but-2-enedioate
SMILESCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CC
InChIInChI=1S/C16H28O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyJXHKBPVSQSRMKJ-MDZDMXLPSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-ethylbutyl) (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-2-ethylhexyl maleate
CID 5365125
Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
2-Ethylhexyl fumarate
CID 5370325
2-Ethylbutyl acrylate
CID 19855
Dihexyl fumarate
CID 5271574
Diamyl maleate
CID 5271571
Diisobutyl fumarate
CID 5373437
3-Methyl-1,5-pentanediyl diacrylate
CID 6454819
2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)-
CID 6437020
Diisobutyl maleate
CID 5369200
2-Butenoic acid, 1,3-dimethylbutyl ester
CID 6440993

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylbutyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-ethylbutyl) (E)-but-2-enedioate (CID 6437184) is bis(2-ethylbutyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-ethylbutyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-ethylbutyl) (E)-but-2-enedioate is CCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CC.
What is the InChIKey of bis(2-ethylbutyl) (E)-but-2-enedioate?
The InChIKey is JXHKBPVSQSRMKJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H28O4/c1-5-13(6-2)11-19-15(17)9-10-16(18)20-12-14(7-3)8-4/h9-10,13-14H,5-8,11-12H2,1-4H3/b10-9+.
What are the key properties of bis(2-ethylbutyl) (E)-but-2-enedioate?
bis(2-ethylbutyl) (E)-but-2-enedioate has a molecular weight of 284.40 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylbutyl) (E)-but-2-enedioate is sourced from PubChem (CID 6437184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).