9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate

C22H42O4 — CID 18339168

IUPAC9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C22H42O4/c1-5-8-14-20(7-3)18-26-22(24)16-13-11-9-10-12-15-21(23)25-17-19(4)6-2/h19-20H,5-18H2,1-4H3
InChIKeyDOJUPFXRPJCYQL-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.07
Rot. Bonds17

About 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate

9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate (PubChem CID 18339168) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate.

Molecular Properties

Compound Name9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
PubChem CID18339168
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate
SMILESCCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(C)CC
InChIInChI=1S/C22H42O4/c1-5-8-14-20(7-3)18-26-22(24)16-13-11-9-10-12-15-21(23)25-17-19(4)6-2/h19-20H,5-18H2,1-4H3
InChIKeyDOJUPFXRPJCYQL-UHFFFAOYSA-N
XLogP6.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.07
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
bis(2-ethylhexyl) nonanedioate
CID 7642
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206
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
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

Frequently Asked Questions

What is the IUPAC name of 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate?
The IUPAC name of 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate (CID 18339168) is 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate.
What is the SMILES notation for 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate?
The canonical SMILES for 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate is CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(C)CC.
What is the InChIKey of 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate?
The InChIKey is DOJUPFXRPJCYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-8-14-20(7-3)18-26-22(24)16-13-11-9-10-12-15-21(23)25-17-19(4)6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate?
9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate has a molecular weight of 370.57 g/mol, XLogP of 6.07, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-(2-ethylhexyl) 1-O-(2-methylbutyl) nonanedioate is sourced from PubChem (CID 18339168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).