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

C24H46O5 — CID 22179243

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCOCCO
InChIInChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9+
InChIKeyRMLRKDHXZUVGCH-MDZDMXLPSA-N
MW414.63 g/mol
LogP5.59
Rot. Bonds23

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

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate (PubChem CID 22179243) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
PubChem CID22179243
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCOCCO
InChIInChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9+
InChIKeyRMLRKDHXZUVGCH-MDZDMXLPSA-N
XLogP5.59
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxy)ethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 140796459
2-(2-propoxyethoxy)ethyl (Z)-octadec-9-enoate
CID 88956747
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139594206
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl nonanoate
CID 139595493
2-[2-(2-hydroxyethoxy)ethoxy]ethyl icosanoate
CID 176892143
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hexadecanoate
CID 139595451
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139595421
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl decanoate
CID 139596714
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-11-nonoxyundec-8-enoate;(Z)-11-nonoxyundec-8-enoic acid
CID 159397818
2-(2-dodecanoyloxyethoxy)ethyl dodecanoate;(Z)-octadec-9-enoic acid
CID 161339452
ethene;2-hydroxyethyl (Z)-octadec-9-enoate
CID 173424780
propan-1-ol;propyl octadec-9-enoate
CID 173390111

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate (CID 22179243) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate is CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate?
The InChIKey is RMLRKDHXZUVGCH-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(26)29-23-22-28-21-20-27-19-18-25/h9-10,25H,2-8,11-23H2,1H3/b10-9+.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate has a molecular weight of 414.63 g/mol, XLogP of 5.59, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (E)-octadec-9-enoate is sourced from PubChem (CID 22179243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).