2-ethylhexyl 9-ethyloctadecanoate

C28H56O2 — CID 166859369

IUPAC2-ethylhexyl 9-ethyloctadecanoate
SMILESCCCCCCCCCC(CC)CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C28H56O2/c1-5-9-11-12-13-15-18-22-26(7-3)23-19-16-14-17-20-24-28(29)30-25-27(8-4)21-10-6-2/h26-27H,5-25H2,1-4H3
InChIKeyCHGMIRZPFQLISX-UHFFFAOYSA-N
MW424.75 g/mol
LogP9.64
Rot. Bonds23

About 2-ethylhexyl 9-ethyloctadecanoate

2-ethylhexyl 9-ethyloctadecanoate (PubChem CID 166859369) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is 2-ethylhexyl 9-ethyloctadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 9-ethyloctadecanoate
PubChem CID166859369
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Name2-ethylhexyl 9-ethyloctadecanoate
SMILESCCCCCCCCCC(CC)CCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C28H56O2/c1-5-9-11-12-13-15-18-22-26(7-3)23-19-16-14-17-20-24-28(29)30-25-27(8-4)21-10-6-2/h26-27H,5-25H2,1-4H3
InChIKeyCHGMIRZPFQLISX-UHFFFAOYSA-N
XLogP9.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
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
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
2-octyldodecyl docosanoate
CID 22623513
2-hexyldecyl hexadecanoate
CID 3017919

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 9-ethyloctadecanoate?
The IUPAC name of 2-ethylhexyl 9-ethyloctadecanoate (CID 166859369) is 2-ethylhexyl 9-ethyloctadecanoate.
What is the SMILES notation for 2-ethylhexyl 9-ethyloctadecanoate?
The canonical SMILES for 2-ethylhexyl 9-ethyloctadecanoate is CCCCCCCCCC(CC)CCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 9-ethyloctadecanoate?
The InChIKey is CHGMIRZPFQLISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-5-9-11-12-13-15-18-22-26(7-3)23-19-16-14-17-20-24-28(29)30-25-27(8-4)21-10-6-2/h26-27H,5-25H2,1-4H3.
What are the key properties of 2-ethylhexyl 9-ethyloctadecanoate?
2-ethylhexyl 9-ethyloctadecanoate has a molecular weight of 424.75 g/mol, XLogP of 9.64, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 9-ethyloctadecanoate is sourced from PubChem (CID 166859369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).