2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate

C48H94O5 — CID 91184211

IUPAC2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C48H94O5/c1-5-9-37-45(7-3)43-52-47(49)39-33-29-25-21-17-13-11-15-19-23-27-31-35-41-51-42-36-32-28-24-20-16-12-14-18-22-26-30-34-40-48(50)53-44-46(8-4)38-10-6-2/h45-46H,5-44H2,1-4H3
InChIKeyLVEUFJYTFZVHID-UHFFFAOYSA-N
MW751.27 g/mol
LogP15.44
Rot. Bonds44

About 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate

2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate (PubChem CID 91184211) has the molecular formula C48H94O5 and a molecular weight of 751.27 g/mol. Its IUPAC name is 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate.

Molecular Properties

Compound Name2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
PubChem CID91184211
Molecular FormulaC48H94O5
Molecular Weight751.27 g/mol
Exact Mass750.71
IUPAC Name2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
SMILESCCCCC(CC)COC(=O)CCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
InChIInChI=1S/C48H94O5/c1-5-9-37-45(7-3)43-52-47(49)39-33-29-25-21-17-13-11-15-19-23-27-31-35-41-51-42-36-32-28-24-20-16-12-14-18-22-26-30-34-40-48(50)53-44-46(8-4)38-10-6-2/h45-46H,5-44H2,1-4H3
InChIKeyLVEUFJYTFZVHID-UHFFFAOYSA-N
XLogP15.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.27
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
1-O-[2-(2-butoxyethoxy)ethyl] 6-O-(2-ethylhexyl) hexanedioate
CID 141478579
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
2-ethylhexyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469950
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
1-O-dodecyl 5-O-(2-ethylhexyl) pentanedioate
CID 91707746
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate?
The IUPAC name of 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate (CID 91184211) is 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate.
What is the SMILES notation for 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate?
The canonical SMILES for 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate is CCCCC(CC)COC(=O)CCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate?
The InChIKey is LVEUFJYTFZVHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H94O5/c1-5-9-37-45(7-3)43-52-47(49)39-33-29-25-21-17-13-11-15-19-23-27-31-35-41-51-42-36-32-28-24-20-16-12-14-18-22-26-30-34-40-48(50)53-44-46(8-4)38-10-6-2/h45-46H,5-44H2,1-4H3.
What are the key properties of 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate?
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate has a molecular weight of 751.27 g/mol, XLogP of 15.44, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate is sourced from PubChem (CID 91184211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).