2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate

C24H46O4 — CID 87059501

IUPAC2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCC
InChIInChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25)28-23-22-27-21-20-26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-
InChIKeyDIYFELVJCUGJRU-QXMHVHEDSA-N
MW398.63 g/mol
LogP6.62
Rot. Bonds22

About 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate

2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate (PubChem CID 87059501) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate
PubChem CID87059501
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCC
InChIInChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25)28-23-22-27-21-20-26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-
InChIKeyDIYFELVJCUGJRU-QXMHVHEDSA-N
XLogP6.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethoxyethoxy)ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate (CID 87059501) is 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCC.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate?
The InChIKey is DIYFELVJCUGJRU-QXMHVHEDSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(25)28-23-22-27-21-20-26-4-2/h11-12H,3-10,13-23H2,1-2H3/b12-11-.
What are the key properties of 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate?
2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate has a molecular weight of 398.63 g/mol, XLogP of 6.62, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 87059501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).