sodium 3,7-dimethyloctan-3-olate

C10H21NaO — CID 23675098

IUPACsodium 3,7-dimethyloctan-3-olate
SMILESCCC(C)([O-])CCCC(C)C.[Na+]
InChIInChI=1S/C10H21O.Na/c1-5-10(4,11)8-6-7-9(2)3;/h9H,5-8H2,1-4H3;/q-1;+1
InChIKeyTUAUHXBPTQXSPL-UHFFFAOYSA-N
MW180.27 g/mol
LogP-0.65
Rot. Bonds5

About sodium 3,7-dimethyloctan-3-olate

sodium 3,7-dimethyloctan-3-olate (PubChem CID 23675098) has the molecular formula C10H21NaO and a molecular weight of 180.27 g/mol. Its IUPAC name is sodium 3,7-dimethyloctan-3-olate.

Molecular Properties

Compound Namesodium 3,7-dimethyloctan-3-olate
PubChem CID23675098
Molecular FormulaC10H21NaO
Molecular Weight180.27 g/mol
Exact Mass180.15
IUPAC Namesodium 3,7-dimethyloctan-3-olate
SMILESCCC(C)([O-])CCCC(C)C.[Na+]
InChIInChI=1S/C10H21O.Na/c1-5-10(4,11)8-6-7-9(2)3;/h9H,5-8H2,1-4H3;/q-1;+1
InChIKeyTUAUHXBPTQXSPL-UHFFFAOYSA-N
XLogP-0.65
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 3,7-dimethyloctan-3-olate?
The IUPAC name of sodium 3,7-dimethyloctan-3-olate (CID 23675098) is sodium 3,7-dimethyloctan-3-olate.
What is the SMILES notation for sodium 3,7-dimethyloctan-3-olate?
The canonical SMILES for sodium 3,7-dimethyloctan-3-olate is CCC(C)([O-])CCCC(C)C.[Na+].
What is the InChIKey of sodium 3,7-dimethyloctan-3-olate?
The InChIKey is TUAUHXBPTQXSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O.Na/c1-5-10(4,11)8-6-7-9(2)3;/h9H,5-8H2,1-4H3;/q-1;+1.
What are the key properties of sodium 3,7-dimethyloctan-3-olate?
sodium 3,7-dimethyloctan-3-olate has a molecular weight of 180.27 g/mol, XLogP of -0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,7-dimethyloctan-3-olate is sourced from PubChem (CID 23675098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).