bis[(2R)-2-ethylhexyl] nonanedioate

C25H48O4 — CID 25113357

IUPACbis[(2R)-2-ethylhexyl] nonanedioate
SMILESCCCC[C@@H](CC)COC(=O)CCCCCCCC(=O)OC[C@H](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/t22-,23-/m1/s1
InChIKeyZDWGXBPVPXVXMQ-DHIUTWEWSA-N
MW412.66 g/mol
LogP7.24
Rot. Bonds20

About bis[(2R)-2-ethylhexyl] nonanedioate

bis[(2R)-2-ethylhexyl] nonanedioate (PubChem CID 25113357) has the molecular formula C25H48O4 and a molecular weight of 412.66 g/mol. Its IUPAC name is bis[(2R)-2-ethylhexyl] nonanedioate.

Molecular Properties

Compound Namebis[(2R)-2-ethylhexyl] nonanedioate
PubChem CID25113357
Molecular FormulaC25H48O4
Molecular Weight412.66 g/mol
Exact Mass412.36
IUPAC Namebis[(2R)-2-ethylhexyl] nonanedioate
SMILESCCCC[C@@H](CC)COC(=O)CCCCCCCC(=O)OC[C@H](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/t22-,23-/m1/s1
InChIKeyZDWGXBPVPXVXMQ-DHIUTWEWSA-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(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
2-ethylhexyl 6-aminohexanoate
CID 61302097
bis(2-ethylhexyl) 3-ethyltetradecanedioate
CID 89440286
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
2-ethylhexyl 6-sulfanylhexanoate
CID 155738868

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-ethylhexyl] nonanedioate?
The IUPAC name of bis[(2R)-2-ethylhexyl] nonanedioate (CID 25113357) is bis[(2R)-2-ethylhexyl] nonanedioate.
What is the SMILES notation for bis[(2R)-2-ethylhexyl] nonanedioate?
The canonical SMILES for bis[(2R)-2-ethylhexyl] nonanedioate is CCCC[C@@H](CC)COC(=O)CCCCCCCC(=O)OC[C@H](CC)CCCC.
What is the InChIKey of bis[(2R)-2-ethylhexyl] nonanedioate?
The InChIKey is ZDWGXBPVPXVXMQ-DHIUTWEWSA-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/t22-,23-/m1/s1.
What are the key properties of bis[(2R)-2-ethylhexyl] nonanedioate?
bis[(2R)-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[(2R)-2-ethylhexyl] nonanedioate is sourced from PubChem (CID 25113357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).