sodium pentan-2-olate

C5H11NaO — CID 18916455

IUPACsodium pentan-2-olate
SMILESCCCC(C)[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-3-4-5(2)6;/h5H,3-4H2,1-2H3;/q-1;+1
InChIKeyAUNUBKKCXFYGNI-UHFFFAOYSA-N
MW110.13 g/mol
LogP-2.46
Rot. Bonds2

About sodium pentan-2-olate

sodium pentan-2-olate (PubChem CID 18916455) has the molecular formula C5H11NaO and a molecular weight of 110.13 g/mol. Its IUPAC name is sodium pentan-2-olate.

Molecular Properties

Compound Namesodium pentan-2-olate
PubChem CID18916455
Molecular FormulaC5H11NaO
Molecular Weight110.13 g/mol
Exact Mass110.07
IUPAC Namesodium pentan-2-olate
SMILESCCCC(C)[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-3-4-5(2)6;/h5H,3-4H2,1-2H3;/q-1;+1
InChIKeyAUNUBKKCXFYGNI-UHFFFAOYSA-N
XLogP-2.46
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.13
LogP ≤ 5-2.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium pentan-2-olate?
The IUPAC name of sodium pentan-2-olate (CID 18916455) is sodium pentan-2-olate.
What is the SMILES notation for sodium pentan-2-olate?
The canonical SMILES for sodium pentan-2-olate is CCCC(C)[O-].[Na+].
What is the InChIKey of sodium pentan-2-olate?
The InChIKey is AUNUBKKCXFYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O.Na/c1-3-4-5(2)6;/h5H,3-4H2,1-2H3;/q-1;+1.
What are the key properties of sodium pentan-2-olate?
sodium pentan-2-olate has a molecular weight of 110.13 g/mol, XLogP of -2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentan-2-olate is sourced from PubChem (CID 18916455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).