bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate

C42H78O8 — CID 166779844

IUPACbis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCOC(=O)/C=C/C(=O)OCCCCCC
InChIInChI=1S/C26H50O4.C16H28O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2;1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h23-24H,5-22H2,1-4H3;11-12H,3-10,13-14H2,1-2H3/b;12-11+
InChIKeyGGOHXBHBAAFRFC-VPALRPFQSA-N
MW711.08 g/mol
LogP11.42
Rot. Bonds33

About bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate

bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate (PubChem CID 166779844) has the molecular formula C42H78O8 and a molecular weight of 711.08 g/mol. Its IUPAC name is bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
PubChem CID166779844
Molecular FormulaC42H78O8
Molecular Weight711.08 g/mol
Exact Mass710.57
IUPAC Namebis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCOC(=O)/C=C/C(=O)OCCCCCC
InChIInChI=1S/C26H50O4.C16H28O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2;1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h23-24H,5-22H2,1-4H3;11-12H,3-10,13-14H2,1-2H3/b;12-11+
InChIKeyGGOHXBHBAAFRFC-VPALRPFQSA-N
XLogP11.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.08
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate?
The IUPAC name of bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate (CID 166779844) is bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate.
What is the SMILES notation for bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate?
The canonical SMILES for bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate is CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCOC(=O)/C=C/C(=O)OCCCCCC.
What is the InChIKey of bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate?
The InChIKey is GGOHXBHBAAFRFC-VPALRPFQSA-N. The full InChI is InChI=1S/C26H50O4.C16H28O4/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2;1-3-5-7-9-13-19-15(17)11-12-16(18)20-14-10-8-6-4-2/h23-24H,5-22H2,1-4H3;11-12H,3-10,13-14H2,1-2H3/b;12-11+.
What are the key properties of bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate?
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate has a molecular weight of 711.08 g/mol, XLogP of 11.42, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate is sourced from PubChem (CID 166779844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).