2-henicosanoyloxyethyl henicosanoate

C44H86O4 — CID 54483902

IUPAC2-henicosanoyloxyethyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45)47-41-42-48-44(46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyXQYDCKWDICUGSY-UHFFFAOYSA-N
MW679.17 g/mol
LogP14.94
Rot. Bonds41

About 2-henicosanoyloxyethyl henicosanoate

2-henicosanoyloxyethyl henicosanoate (PubChem CID 54483902) has the molecular formula C44H86O4 and a molecular weight of 679.17 g/mol. Its IUPAC name is 2-henicosanoyloxyethyl henicosanoate.

Molecular Properties

Compound Name2-henicosanoyloxyethyl henicosanoate
PubChem CID54483902
Molecular FormulaC44H86O4
Molecular Weight679.17 g/mol
Exact Mass678.65
IUPAC Name2-henicosanoyloxyethyl henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45)47-41-42-48-44(46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyXQYDCKWDICUGSY-UHFFFAOYSA-N
XLogP14.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.17
LogP ≤ 514.94
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-tetradecanoyloxyethyl) decanedioate
CID 176638413
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
ethanol;2-octadecanoyloxyethyl octadecanoate
CID 161101673
2-methoxyethyl octanoate
CID 14009347
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
hexadecyl nonanoate
CID 23372338
1-O-pentyl 6-O-tetradecyl hexanedioate
CID 91713904
dodecyl octatriacontanoate
CID 168953404
hexyl hexanoate;octyl octanoate
CID 174373592

Frequently Asked Questions

What is the IUPAC name of 2-henicosanoyloxyethyl henicosanoate?
The IUPAC name of 2-henicosanoyloxyethyl henicosanoate (CID 54483902) is 2-henicosanoyloxyethyl henicosanoate.
What is the SMILES notation for 2-henicosanoyloxyethyl henicosanoate?
The canonical SMILES for 2-henicosanoyloxyethyl henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-henicosanoyloxyethyl henicosanoate?
The InChIKey is XQYDCKWDICUGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(45)47-41-42-48-44(46)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3.
What are the key properties of 2-henicosanoyloxyethyl henicosanoate?
2-henicosanoyloxyethyl henicosanoate has a molecular weight of 679.17 g/mol, XLogP of 14.94, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicosanoyloxyethyl henicosanoate is sourced from PubChem (CID 54483902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).