sodium 2,4-dimethylpentan-3-olate

C7H15NaO — CID 23710704

IUPACsodium 2,4-dimethylpentan-3-olate
SMILESCC(C)C([O-])C(C)C.[Na+]
InChIInChI=1S/C7H15O.Na/c1-5(2)7(8)6(3)4;/h5-7H,1-4H3;/q-1;+1
InChIKeyAVTJPTQGQZABJQ-UHFFFAOYSA-N
MW138.19 g/mol
LogP-1.97
Rot. Bonds2

About sodium 2,4-dimethylpentan-3-olate

sodium 2,4-dimethylpentan-3-olate (PubChem CID 23710704) has the molecular formula C7H15NaO and a molecular weight of 138.19 g/mol. Its IUPAC name is sodium 2,4-dimethylpentan-3-olate.

Molecular Properties

Compound Namesodium 2,4-dimethylpentan-3-olate
PubChem CID23710704
Molecular FormulaC7H15NaO
Molecular Weight138.19 g/mol
Exact Mass138.10
IUPAC Namesodium 2,4-dimethylpentan-3-olate
SMILESCC(C)C([O-])C(C)C.[Na+]
InChIInChI=1S/C7H15O.Na/c1-5(2)7(8)6(3)4;/h5-7H,1-4H3;/q-1;+1
InChIKeyAVTJPTQGQZABJQ-UHFFFAOYSA-N
XLogP-1.97
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 5-1.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dimethylpentan-3-olate?
The IUPAC name of sodium 2,4-dimethylpentan-3-olate (CID 23710704) is sodium 2,4-dimethylpentan-3-olate.
What is the SMILES notation for sodium 2,4-dimethylpentan-3-olate?
The canonical SMILES for sodium 2,4-dimethylpentan-3-olate is CC(C)C([O-])C(C)C.[Na+].
What is the InChIKey of sodium 2,4-dimethylpentan-3-olate?
The InChIKey is AVTJPTQGQZABJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15O.Na/c1-5(2)7(8)6(3)4;/h5-7H,1-4H3;/q-1;+1.
What are the key properties of sodium 2,4-dimethylpentan-3-olate?
sodium 2,4-dimethylpentan-3-olate has a molecular weight of 138.19 g/mol, XLogP of -1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dimethylpentan-3-olate is sourced from PubChem (CID 23710704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).