bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate

C26H46O4 — CID 161219810

IUPACbis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CCC=CCC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H46O4/c1-6-11-16-22(8-3)20-29-25(27)19-15-13-14-18-24(10-5)26(28)30-21-23(9-4)17-12-7-2/h10,13,15,22-23H,6-9,11-12,14,16-21H2,1-5H3/b15-13?,24-10+
InChIKeyUXIYKNUVOZCTIW-GLGQZHPNSA-N
MW422.65 g/mol
LogP7.18
Rot. Bonds18

About bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate

bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate (PubChem CID 161219810) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate
PubChem CID161219810
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Namebis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate
SMILESC/C=C(\CCC=CCC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H46O4/c1-6-11-16-22(8-3)20-29-25(27)19-15-13-14-18-24(10-5)26(28)30-21-23(9-4)17-12-7-2/h10,13,15,22-23H,6-9,11-12,14,16-21H2,1-5H3/b15-13?,24-10+
InChIKeyUXIYKNUVOZCTIW-GLGQZHPNSA-N
XLogP7.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate?
The IUPAC name of bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate (CID 161219810) is bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate.
What is the SMILES notation for bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate?
The canonical SMILES for bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate is C/C=C(\CCC=CCC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate?
The InChIKey is UXIYKNUVOZCTIW-GLGQZHPNSA-N. The full InChI is InChI=1S/C26H46O4/c1-6-11-16-22(8-3)20-29-25(27)19-15-13-14-18-24(10-5)26(28)30-21-23(9-4)17-12-7-2/h10,13,15,22-23H,6-9,11-12,14,16-21H2,1-5H3/b15-13?,24-10+.
What are the key properties of bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate?
bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate has a molecular weight of 422.65 g/mol, XLogP of 7.18, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) (7E)-7-ethylideneoct-3-enedioate is sourced from PubChem (CID 161219810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).