sodium pentan-1-olate

C5H11NaO — CID 23675634

IUPACsodium pentan-1-olate
SMILESCCCCC[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-2-3-4-5-6;/h2-5H2,1H3;/q-1;+1
InChIKeyWVROFDYCUUILSJ-UHFFFAOYSA-N
MW110.13 g/mol
LogP-2.46
Rot. Bonds3

About sodium pentan-1-olate

sodium pentan-1-olate (PubChem CID 23675634) has the molecular formula C5H11NaO and a molecular weight of 110.13 g/mol. Its IUPAC name is sodium pentan-1-olate.

Molecular Properties

Compound Namesodium pentan-1-olate
PubChem CID23675634
Molecular FormulaC5H11NaO
Molecular Weight110.13 g/mol
Exact Mass110.07
IUPAC Namesodium pentan-1-olate
SMILESCCCCC[O-].[Na+]
InChIInChI=1S/C5H11O.Na/c1-2-3-4-5-6;/h2-5H2,1H3;/q-1;+1
InChIKeyWVROFDYCUUILSJ-UHFFFAOYSA-N
XLogP-2.46
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium pentan-1-olate?
The IUPAC name of sodium pentan-1-olate (CID 23675634) is sodium pentan-1-olate.
What is the SMILES notation for sodium pentan-1-olate?
The canonical SMILES for sodium pentan-1-olate is CCCCC[O-].[Na+].
What is the InChIKey of sodium pentan-1-olate?
The InChIKey is WVROFDYCUUILSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O.Na/c1-2-3-4-5-6;/h2-5H2,1H3;/q-1;+1.
What are the key properties of sodium pentan-1-olate?
sodium pentan-1-olate has a molecular weight of 110.13 g/mol, XLogP of -2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pentan-1-olate is sourced from PubChem (CID 23675634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).