bis(4-ethylhexyl) (E)-but-2-enedioate

C20H36O4 — CID 141414429

IUPACbis(4-ethylhexyl) (E)-but-2-enedioate
SMILESCCC(CC)CCCOC(=O)/C=C/C(=O)OCCCC(CC)CC
InChIInChI=1S/C20H36O4/c1-5-17(6-2)11-9-15-23-19(21)13-14-20(22)24-16-10-12-18(7-3)8-4/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+
InChIKeyIMVQWUPJOAETMH-BUHFOSPRSA-N
MW340.50 g/mol
LogP5.06
Rot. Bonds14

About bis(4-ethylhexyl) (E)-but-2-enedioate

bis(4-ethylhexyl) (E)-but-2-enedioate (PubChem CID 141414429) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(4-ethylhexyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(4-ethylhexyl) (E)-but-2-enedioate
PubChem CID141414429
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(4-ethylhexyl) (E)-but-2-enedioate
SMILESCCC(CC)CCCOC(=O)/C=C/C(=O)OCCCC(CC)CC
InChIInChI=1S/C20H36O4/c1-5-17(6-2)11-9-15-23-19(21)13-14-20(22)24-16-10-12-18(7-3)8-4/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+
InChIKeyIMVQWUPJOAETMH-BUHFOSPRSA-N
XLogP5.06
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 ≤ 55.06
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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Related Compounds

bis(4,4-dihydroxybutyl) (E)-but-2-enedioate
CID 88609107
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
1-O-decyl 4-O-(6-ethyloctan-3-yl) (E)-but-2-enedioate
CID 91698439
4-O-(2-ethylbutyl) 1-O-tridecyl (E)-but-2-enedioate
CID 91698457
CID 57489595
CID 57489595
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
diundecyl (Z)-but-2-enedioate
CID 5354455

Frequently Asked Questions

What is the IUPAC name of bis(4-ethylhexyl) (E)-but-2-enedioate?
The IUPAC name of bis(4-ethylhexyl) (E)-but-2-enedioate (CID 141414429) is bis(4-ethylhexyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(4-ethylhexyl) (E)-but-2-enedioate?
The canonical SMILES for bis(4-ethylhexyl) (E)-but-2-enedioate is CCC(CC)CCCOC(=O)/C=C/C(=O)OCCCC(CC)CC.
What is the InChIKey of bis(4-ethylhexyl) (E)-but-2-enedioate?
The InChIKey is IMVQWUPJOAETMH-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-17(6-2)11-9-15-23-19(21)13-14-20(22)24-16-10-12-18(7-3)8-4/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+.
What are the key properties of bis(4-ethylhexyl) (E)-but-2-enedioate?
bis(4-ethylhexyl) (E)-but-2-enedioate has a molecular weight of 340.50 g/mol, XLogP of 5.06, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethylhexyl) (E)-but-2-enedioate is sourced from PubChem (CID 141414429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).