bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate

C50H96O8 — CID 23616703

IUPACbis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C26H50O4.C24H46O4/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;1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h23-24H,5-22H2,1-4H3;3-22H2,1-2H3
InChIKeyWHLNGZPCVQDDIU-UHFFFAOYSA-N
MW825.31 g/mol
LogP14.76
Rot. Bonds42

About bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate

bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate (PubChem CID 23616703) has the molecular formula C50H96O8 and a molecular weight of 825.31 g/mol. Its IUPAC name is bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
PubChem CID23616703
Molecular FormulaC50H96O8
Molecular Weight825.31 g/mol
Exact Mass824.71
IUPAC Namebis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC
InChIInChI=1S/C26H50O4.C24H46O4/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;1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h23-24H,5-22H2,1-4H3;3-22H2,1-2H3
InChIKeyWHLNGZPCVQDDIU-UHFFFAOYSA-N
XLogP14.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.31
LogP ≤ 514.76
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'}

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Related Compounds

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
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
7-O-(2-ethylbutyl) 1-O-pentadecyl heptanedioate
CID 91717890
10-O-[2-[(10-octoxy-10-oxodecanoyl)oxymethyl]butyl] 1-O-octyl decanedioate
CID 122647751
10-O-(2-ethylbutyl) 1-O-undecyl decanedioate
CID 91728839
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
[6-[5-(2-ethylhexoxy)-5-oxopentoxy]-6-oxohexyl] 6-methylheptanoate
CID 153294113
bis(2-ethylhexyl) decanedioate;dihexyl (E)-but-2-enedioate
CID 166779844
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate?
The IUPAC name of bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate (CID 23616703) is bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate.
What is the SMILES notation for bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate?
The canonical SMILES for bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate is CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCC.
What is the InChIKey of bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate?
The InChIKey is WHLNGZPCVQDDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4.C24H46O4/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;1-3-5-7-9-11-13-17-21-27-23(25)19-15-16-20-24(26)28-22-18-14-12-10-8-6-4-2/h23-24H,5-22H2,1-4H3;3-22H2,1-2H3.
What are the key properties of bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate?
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate has a molecular weight of 825.31 g/mol, XLogP of 14.76, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate is sourced from PubChem (CID 23616703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).