2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate

C22H43NO4 — CID 20838003

IUPAC2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[NH2+]CCO
InChIInChI=1S/C20H39NO2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22;1-2(3)4/h9-10,22H,2-8,11-19H2,1H3,(H,21,23);1H3,(H,3,4)/b10-9-;
InChIKeyUFTUDXHSYMWWEG-KVVVOXFISA-N
MW385.59 g/mol
LogP2.86
Rot. Bonds17

About 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate

2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate (PubChem CID 20838003) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate.

Molecular Properties

Compound Name2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate
PubChem CID20838003
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Name2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate
SMILESCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[NH2+]CCO
InChIInChI=1S/C20H39NO2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22;1-2(3)4/h9-10,22H,2-8,11-19H2,1H3,(H,21,23);1H3,(H,3,4)/b10-9-;
InChIKeyUFTUDXHSYMWWEG-KVVVOXFISA-N
XLogP2.86
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 52.86
H-Bond Donors ≤ 52
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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Related Compounds

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate?
The IUPAC name of 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate (CID 20838003) is 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate.
What is the SMILES notation for 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate?
The canonical SMILES for 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate is CC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[NH2+]CCO.
What is the InChIKey of 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate?
The InChIKey is UFTUDXHSYMWWEG-KVVVOXFISA-N. The full InChI is InChI=1S/C20H39NO2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22;1-2(3)4/h9-10,22H,2-8,11-19H2,1H3,(H,21,23);1H3,(H,3,4)/b10-9-;.
What are the key properties of 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate?
2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate has a molecular weight of 385.59 g/mol, XLogP of 2.86, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[(Z)-octadec-9-enoyl]azanium acetate is sourced from PubChem (CID 20838003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).