sodium butan-1-olate

C4H9NaO — CID 23669364

IUPACsodium butan-1-olate
SMILESCCCC[O-].[Na+]
InChIInChI=1S/C4H9O.Na/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1
InChIKeySYXYWTXQFUUWLP-UHFFFAOYSA-N
MW96.11 g/mol
LogP-2.85
Rot. Bonds2

About sodium butan-1-olate

sodium butan-1-olate (PubChem CID 23669364) has the molecular formula C4H9NaO and a molecular weight of 96.11 g/mol. Its IUPAC name is sodium butan-1-olate.

Molecular Properties

Compound Namesodium butan-1-olate
PubChem CID23669364
Molecular FormulaC4H9NaO
Molecular Weight96.11 g/mol
Exact Mass96.06
IUPAC Namesodium butan-1-olate
SMILESCCCC[O-].[Na+]
InChIInChI=1S/C4H9O.Na/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1
InChIKeySYXYWTXQFUUWLP-UHFFFAOYSA-N
XLogP-2.85
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.11
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium butan-1-olate?
The IUPAC name of sodium butan-1-olate (CID 23669364) is sodium butan-1-olate.
What is the SMILES notation for sodium butan-1-olate?
The canonical SMILES for sodium butan-1-olate is CCCC[O-].[Na+].
What is the InChIKey of sodium butan-1-olate?
The InChIKey is SYXYWTXQFUUWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O.Na/c1-2-3-4-5;/h2-4H2,1H3;/q-1;+1.
What are the key properties of sodium butan-1-olate?
sodium butan-1-olate has a molecular weight of 96.11 g/mol, XLogP of -2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium butan-1-olate is sourced from PubChem (CID 23669364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).