tris(2-aminoethanol);(Z)-octadec-9-enoic acid

C24H55N3O5 — CID 158956613

IUPACtris(2-aminoethanol);(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO.NCCO.NCCO
InChIInChI=1S/C18H34O2.3C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*4H,1-3H2/b10-9-;;;
InChIKeyJMBUSSOMGXJJII-BZKIHGKGSA-N
MW465.72 g/mol
LogP2.92
Rot. Bonds18

About tris(2-aminoethanol);(Z)-octadec-9-enoic acid

tris(2-aminoethanol);(Z)-octadec-9-enoic acid (PubChem CID 158956613) has the molecular formula C24H55N3O5 and a molecular weight of 465.72 g/mol. Its IUPAC name is tris(2-aminoethanol);(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Nametris(2-aminoethanol);(Z)-octadec-9-enoic acid
PubChem CID158956613
Molecular FormulaC24H55N3O5
Molecular Weight465.72 g/mol
Exact Mass465.41
IUPAC Nametris(2-aminoethanol);(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO.NCCO.NCCO
InChIInChI=1S/C18H34O2.3C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*4H,1-3H2/b10-9-;;;
InChIKeyJMBUSSOMGXJJII-BZKIHGKGSA-N
XLogP2.92
TPSA176.05 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 52.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
bis(ethane-1,2-diol);(Z)-octadec-9-enoic acid
CID 87653500
(Z)-docos-13-en-1-ol;tetradecanoic acid
CID 175083189
butane-1,4-diol;octadec-9-enoic acid
CID 57346584
(Z)-docos-13-en-1-ol;octadecanoic acid
CID 174497002
butan-1-ol;tris((Z)-octadec-9-enoic acid)
CID 175775757
hexadecanoic acid;(Z)-octadec-9-en-1-ol
CID 174574592
docosanoic acid;(Z)-docos-13-en-1-ol
CID 174511877
ethanol;(Z)-octadec-9-enoic acid
CID 86591822

Frequently Asked Questions

What is the IUPAC name of tris(2-aminoethanol);(Z)-octadec-9-enoic acid?
The IUPAC name of tris(2-aminoethanol);(Z)-octadec-9-enoic acid (CID 158956613) is tris(2-aminoethanol);(Z)-octadec-9-enoic acid.
What is the SMILES notation for tris(2-aminoethanol);(Z)-octadec-9-enoic acid?
The canonical SMILES for tris(2-aminoethanol);(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCO.NCCO.NCCO.
What is the InChIKey of tris(2-aminoethanol);(Z)-octadec-9-enoic acid?
The InChIKey is JMBUSSOMGXJJII-BZKIHGKGSA-N. The full InChI is InChI=1S/C18H34O2.3C2H7NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*3-1-2-4/h9-10H,2-8,11-17H2,1H3,(H,19,20);3*4H,1-3H2/b10-9-;;;.
What are the key properties of tris(2-aminoethanol);(Z)-octadec-9-enoic acid?
tris(2-aminoethanol);(Z)-octadec-9-enoic acid has a molecular weight of 465.72 g/mol, XLogP of 2.92, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-aminoethanol);(Z)-octadec-9-enoic acid is sourced from PubChem (CID 158956613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).