hydron;octadecanoate

C18H36O2 — CID 139057051

💊View drug profile → stearic acid
IUPAChydron;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.11
Rot. Bonds16

About hydron;octadecanoate

hydron;octadecanoate (PubChem CID 139057051) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is hydron;octadecanoate.

Molecular Properties

Compound Namehydron;octadecanoate
PubChem CID139057051
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Namehydron;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].[H+]
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-N
XLogP5.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hydron;octadecanoate 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 hydron;octadecanoate?
The IUPAC name of hydron;octadecanoate (CID 139057051) is hydron;octadecanoate.
What is the SMILES notation for hydron;octadecanoate?
The canonical SMILES for hydron;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].[H+].
What is the InChIKey of hydron;octadecanoate?
The InChIKey is QIQXTHQIDYTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20).
What are the key properties of hydron;octadecanoate?
hydron;octadecanoate has a molecular weight of 284.48 g/mol, XLogP of 5.11, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;octadecanoate is sourced from PubChem (CID 139057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).