sodium octan-1-olate

C8H17NaO — CID 23689331

IUPACsodium octan-1-olate
SMILESCCCCCCCC[O-].[Na+]
InChIInChI=1S/C8H17O.Na/c1-2-3-4-5-6-7-8-9;/h2-8H2,1H3;/q-1;+1
InChIKeyKRZQYDMOEZDDGE-UHFFFAOYSA-N
MW152.21 g/mol
LogP-1.29
Rot. Bonds6

About sodium octan-1-olate

sodium octan-1-olate (PubChem CID 23689331) has the molecular formula C8H17NaO and a molecular weight of 152.21 g/mol. Its IUPAC name is sodium octan-1-olate.

Molecular Properties

Compound Namesodium octan-1-olate
PubChem CID23689331
Molecular FormulaC8H17NaO
Molecular Weight152.21 g/mol
Exact Mass152.12
IUPAC Namesodium octan-1-olate
SMILESCCCCCCCC[O-].[Na+]
InChIInChI=1S/C8H17O.Na/c1-2-3-4-5-6-7-8-9;/h2-8H2,1H3;/q-1;+1
InChIKeyKRZQYDMOEZDDGE-UHFFFAOYSA-N
XLogP-1.29
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Decane, 1-methoxy-
CID 23716
Heptane, 1,1'-oxybis-
CID 12392
1-Methoxyoctane
CID 70247
Dodecane, 1-methoxy-
CID 77032
Cyclododecane, methoxy-
CID 76334
1-Ethoxyoctane
CID 94664
1-Ethoxydodecane
CID 96386
Decyl ethyl ether
CID 109644
Heptane, 1-ethoxy-
CID 519677
1-Methoxynonane
CID 522469
1-Methoxyundecane
CID 542197
Octyl hydroperoxide
CID 9543006

Frequently Asked Questions

What is the IUPAC name of sodium octan-1-olate?
The IUPAC name of sodium octan-1-olate (CID 23689331) is sodium octan-1-olate.
What is the SMILES notation for sodium octan-1-olate?
The canonical SMILES for sodium octan-1-olate is CCCCCCCC[O-].[Na+].
What is the InChIKey of sodium octan-1-olate?
The InChIKey is KRZQYDMOEZDDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O.Na/c1-2-3-4-5-6-7-8-9;/h2-8H2,1H3;/q-1;+1.
What are the key properties of sodium octan-1-olate?
sodium octan-1-olate has a molecular weight of 152.21 g/mol, XLogP of -1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium octan-1-olate is sourced from PubChem (CID 23689331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).