2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate

C26H50O6 — CID 6437724

IUPAC2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCCO
InChIInChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-
InChIKeyYFBRYDITTBYWAL-KTKRTIGZSA-N
MW458.68 g/mol
LogP5.61
Rot. Bonds26

About 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate

2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate (PubChem CID 6437724) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate
PubChem CID6437724
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Name2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCCO
InChIInChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-
InChIKeyYFBRYDITTBYWAL-KTKRTIGZSA-N
XLogP5.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate (CID 6437724) is 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCOCCO.
What is the InChIKey of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
The InChIKey is YFBRYDITTBYWAL-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-.
What are the key properties of 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate?
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate has a molecular weight of 458.68 g/mol, XLogP of 5.61, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6437724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).