bis(2-ethylhexyl) nonanedioate

C25H48O4 — CID 7642

IUPACbis(2-ethylhexyl) nonanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
InChIKeyZDWGXBPVPXVXMQ-UHFFFAOYSA-N
MW412.66 g/mol
LogP7.24
Rot. Bonds20

About bis(2-ethylhexyl) nonanedioate

bis(2-ethylhexyl) nonanedioate (PubChem CID 7642) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is bis(2-ethylhexyl) nonanedioate.

Molecular Properties

Compound Namebis(2-ethylhexyl) nonanedioate
PubChem CID7642
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namebis(2-ethylhexyl) nonanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3
InChIKeyZDWGXBPVPXVXMQ-UHFFFAOYSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 6-aminohexanoate
CID 61302097
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) nonanedioate?
The IUPAC name of bis(2-ethylhexyl) nonanedioate (CID 7642) is bis(2-ethylhexyl) nonanedioate.
What is the SMILES notation for bis(2-ethylhexyl) nonanedioate?
The canonical SMILES for bis(2-ethylhexyl) nonanedioate is CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) nonanedioate?
The InChIKey is ZDWGXBPVPXVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O4/c1-5-9-16-22(7-3)20-28-24(26)18-14-12-11-13-15-19-25(27)29-21-23(8-4)17-10-6-2/h22-23H,5-21H2,1-4H3.
What are the key properties of bis(2-ethylhexyl) nonanedioate?
bis(2-ethylhexyl) nonanedioate has a molecular weight of 412.66 g/mol, XLogP of 7.24, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) nonanedioate is sourced from PubChem (CID 7642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).