2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate

C22H42O5 — CID 5354268

IUPAC2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCOCCO
InChIInChI=1S/C22H42O5/c1-2-3-4-11-14-21(24)15-12-9-7-5-6-8-10-13-16-22(25)27-20-19-26-18-17-23/h9,12,21,23-24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyQUYITUXSUUKIRL-ZDKIGPTLSA-N
MW386.57 g/mol
LogP4.55
Rot. Bonds20

About 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate

2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 5354268) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID5354268
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCOCCO
InChIInChI=1S/C22H42O5/c1-2-3-4-11-14-21(24)15-12-9-7-5-6-8-10-13-16-22(25)27-20-19-26-18-17-23/h9,12,21,23-24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyQUYITUXSUUKIRL-ZDKIGPTLSA-N
XLogP4.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate (CID 5354268) is 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is QUYITUXSUUKIRL-ZDKIGPTLSA-N. The full InChI is InChI=1S/C22H42O5/c1-2-3-4-11-14-21(24)15-12-9-7-5-6-8-10-13-16-22(25)27-20-19-26-18-17-23/h9,12,21,23-24H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1.
What are the key properties of 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate?
2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 386.57 g/mol, XLogP of 4.55, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 5354268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).