bis(2-ethylhexyl) (Z)-but-2-enedioate

C20H36O4 — CID 5365125

IUPACbis(2-ethylhexyl) (Z)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-
InChIKeyROPXFXOUUANXRR-YPKPFQOOSA-N
MW340.50 g/mol
LogP5.06
Rot. Bonds14

About bis(2-ethylhexyl) (Z)-but-2-enedioate

bis(2-ethylhexyl) (Z)-but-2-enedioate (PubChem CID 5365125) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is bis(2-ethylhexyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) (Z)-but-2-enedioate
PubChem CID5365125
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namebis(2-ethylhexyl) (Z)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC
InChIInChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-
InChIKeyROPXFXOUUANXRR-YPKPFQOOSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2-ethylhexyl) (Z)-but-2-enedioate (CID 5365125) is bis(2-ethylhexyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2-ethylhexyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2-ethylhexyl) (Z)-but-2-enedioate is CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) (Z)-but-2-enedioate?
The InChIKey is ROPXFXOUUANXRR-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13-.
What are the key properties of bis(2-ethylhexyl) (Z)-but-2-enedioate?
bis(2-ethylhexyl) (Z)-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(2-ethylhexyl) (Z)-but-2-enedioate is sourced from PubChem (CID 5365125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).