sodium;octane;hydrate

C8H19NaO — CID 172770600

IUPACsodium;octane;hydrate
SMILESO.[CH2-]CCCCCCC.[Na+]
InChIInChI=1S/C8H17.Na.H2O/c1-3-5-7-8-6-4-2;;/h1,3-8H2,2H3;;1H2/q-1;+1;
InChIKeyMMYCNTXOFGAYSI-UHFFFAOYSA-N
MW154.23 g/mol
LogP-0.64
Rot. Bonds5

About sodium;octane;hydrate

sodium;octane;hydrate (PubChem CID 172770600) has the molecular formula C8H19NaO and a molecular weight of 154.23 g/mol. Its IUPAC name is sodium;octane;hydrate.

Molecular Properties

Compound Namesodium;octane;hydrate
PubChem CID172770600
Molecular FormulaC8H19NaO
Molecular Weight154.23 g/mol
Exact Mass154.13
IUPAC Namesodium;octane;hydrate
SMILESO.[CH2-]CCCCCCC.[Na+]
InChIInChI=1S/C8H17.Na.H2O/c1-3-5-7-8-6-4-2;;/h1,3-8H2,2H3;;1H2/q-1;+1;
InChIKeyMMYCNTXOFGAYSI-UHFFFAOYSA-N
XLogP-0.64
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

sodium tritriacontane
CID 150964196
octadecane;titanium;hydrate
CID 87575322
heptadecane
CID 156905849
bis(octane);zinc
CID 175041964
tetrakis(heptane);zirconium(4+)
CID 154501032
lithium tridecane
CID 11321439
cerium;dodecane
CID 154114371
zinc heptane
CID 4204916
dodecane;zirconium
CID 148549415
tris(heptane);vanadium
CID 59340167
lithium heptadecane
CID 12950399
manganese;tetradecane
CID 173260191

Frequently Asked Questions

What is the IUPAC name of sodium;octane;hydrate?
The IUPAC name of sodium;octane;hydrate (CID 172770600) is sodium;octane;hydrate.
What is the SMILES notation for sodium;octane;hydrate?
The canonical SMILES for sodium;octane;hydrate is O.[CH2-]CCCCCCC.[Na+].
What is the InChIKey of sodium;octane;hydrate?
The InChIKey is MMYCNTXOFGAYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.Na.H2O/c1-3-5-7-8-6-4-2;;/h1,3-8H2,2H3;;1H2/q-1;+1;.
What are the key properties of sodium;octane;hydrate?
sodium;octane;hydrate has a molecular weight of 154.23 g/mol, XLogP of -0.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;octane;hydrate is sourced from PubChem (CID 172770600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).