(Z)-octadec-9-enoate;octylazanium

C26H53NO2 — CID 135289707

IUPAC(Z)-octadec-9-enoate;octylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[NH3+]
InChIInChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3/b10-9-;
InChIKeyMRNFQHLUCFSZPP-KVVVOXFISA-N
MW411.72 g/mol
LogP6.36
Rot. Bonds21

About (Z)-octadec-9-enoate;octylazanium

(Z)-octadec-9-enoate;octylazanium (PubChem CID 135289707) has the molecular formula C26H53NO2 and a molecular weight of 411.72 g/mol. Its IUPAC name is (Z)-octadec-9-enoate;octylazanium.

Molecular Properties

Compound Name(Z)-octadec-9-enoate;octylazanium
PubChem CID135289707
Molecular FormulaC26H53NO2
Molecular Weight411.72 g/mol
Exact Mass411.41
IUPAC Name(Z)-octadec-9-enoate;octylazanium
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[NH3+]
InChIInChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3/b10-9-;
InChIKeyMRNFQHLUCFSZPP-KVVVOXFISA-N
XLogP6.36
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-octadec-9-enoate;octylazanium with MolForge

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

Launch Full Analysis

Related Compounds

molybdenum(4+);tetrakis((Z)-octadec-11-enoate)
CID 175691610
(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
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoate;octylazanium?
The IUPAC name of (Z)-octadec-9-enoate;octylazanium (CID 135289707) is (Z)-octadec-9-enoate;octylazanium.
What is the SMILES notation for (Z)-octadec-9-enoate;octylazanium?
The canonical SMILES for (Z)-octadec-9-enoate;octylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC[NH3+].
What is the InChIKey of (Z)-octadec-9-enoate;octylazanium?
The InChIKey is MRNFQHLUCFSZPP-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C8H19N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-9H2,1H3/b10-9-;.
What are the key properties of (Z)-octadec-9-enoate;octylazanium?
(Z)-octadec-9-enoate;octylazanium has a molecular weight of 411.72 g/mol, XLogP of 6.36, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoate;octylazanium is sourced from PubChem (CID 135289707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).