ethanol;2-octadecanoyloxyethyl octadecanoate

C40H80O5 — CID 161101673

IUPACethanol;2-octadecanoyloxyethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.CCO
InChIInChI=1S/C38H74O4.C2H6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3/h3-36H2,1-2H3;3H,2H2,1H3
InChIKeyUIMZTEPRXZIKKK-UHFFFAOYSA-N
MW641.08 g/mol
LogP12.59
Rot. Bonds35

About ethanol;2-octadecanoyloxyethyl octadecanoate

ethanol;2-octadecanoyloxyethyl octadecanoate (PubChem CID 161101673) has the molecular formula C40H80O5 and a molecular weight of 641.08 g/mol. Its IUPAC name is ethanol;2-octadecanoyloxyethyl octadecanoate.

Molecular Properties

Compound Nameethanol;2-octadecanoyloxyethyl octadecanoate
PubChem CID161101673
Molecular FormulaC40H80O5
Molecular Weight641.08 g/mol
Exact Mass640.60
IUPAC Nameethanol;2-octadecanoyloxyethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.CCO
InChIInChI=1S/C38H74O4.C2H6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3/h3-36H2,1-2H3;3H,2H2,1H3
InChIKeyUIMZTEPRXZIKKK-UHFFFAOYSA-N
XLogP12.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2-henicosanoyloxyethyl henicosanoate
CID 54483902
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
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-methoxyethyl octanoate
CID 14009347
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 ethanol;2-octadecanoyloxyethyl octadecanoate?
The IUPAC name of ethanol;2-octadecanoyloxyethyl octadecanoate (CID 161101673) is ethanol;2-octadecanoyloxyethyl octadecanoate.
What is the SMILES notation for ethanol;2-octadecanoyloxyethyl octadecanoate?
The canonical SMILES for ethanol;2-octadecanoyloxyethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC.CCO.
What is the InChIKey of ethanol;2-octadecanoyloxyethyl octadecanoate?
The InChIKey is UIMZTEPRXZIKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4.C2H6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3/h3-36H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;2-octadecanoyloxyethyl octadecanoate?
ethanol;2-octadecanoyloxyethyl octadecanoate has a molecular weight of 641.08 g/mol, XLogP of 12.59, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-octadecanoyloxyethyl octadecanoate is sourced from PubChem (CID 161101673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).