bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate

C26H44O8 — CID 5385499

IUPACbis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H44O8/c1-7-11-13-21(9-3)17-31-25(29)19(5)33-23(27)15-16-24(28)34-20(6)26(30)32-18-22(10-4)14-12-8-2/h15-16,19-22H,7-14,17-18H2,1-6H3/b16-15-
InChIKeyZWIJZPXEJBHDLU-NXVVXOECSA-N
MW484.63 g/mol
LogP4.93
Rot. Bonds18

About bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate

bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate (PubChem CID 5385499) has the molecular formula C26H44O8 and a molecular weight of 484.63 g/mol. Its IUPAC name is bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
PubChem CID5385499
Molecular FormulaC26H44O8
Molecular Weight484.63 g/mol
Exact Mass484.30
IUPAC Namebis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C26H44O8/c1-7-11-13-21(9-3)17-31-25(29)19(5)33-23(27)15-16-24(28)34-20(6)26(30)32-18-22(10-4)14-12-8-2/h15-16,19-22H,7-14,17-18H2,1-6H3/b16-15-
InChIKeyZWIJZPXEJBHDLU-NXVVXOECSA-N
XLogP4.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
The IUPAC name of bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate (CID 5385499) is bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate.
What is the SMILES notation for bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
The canonical SMILES for bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate is CCCCC(CC)COC(=O)C(C)OC(=O)/C=C\C(=O)OC(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
The InChIKey is ZWIJZPXEJBHDLU-NXVVXOECSA-N. The full InChI is InChI=1S/C26H44O8/c1-7-11-13-21(9-3)17-31-25(29)19(5)33-23(27)15-16-24(28)34-20(6)26(30)32-18-22(10-4)14-12-8-2/h15-16,19-22H,7-14,17-18H2,1-6H3/b16-15-.
What are the key properties of bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate?
bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate has a molecular weight of 484.63 g/mol, XLogP of 4.93, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-ethylhexoxy)-1-oxopropan-2-yl] (Z)-but-2-enedioate is sourced from PubChem (CID 5385499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).