sodium pent-4-en-1-olate

C5H9NaO — CID 100998810

IUPACsodium pent-4-en-1-olate
SMILESC=CCCC[O-].[Na+]
InChIInChI=1S/C5H9O.Na/c1-2-3-4-5-6;/h2H,1,3-5H2;/q-1;+1
InChIKeyJTEGLNBSJCZAPH-UHFFFAOYSA-N
MW108.12 g/mol
LogP-2.68
Rot. Bonds3

About sodium pent-4-en-1-olate

sodium pent-4-en-1-olate (PubChem CID 100998810) has the molecular formula C5H9NaO and a molecular weight of 108.12 g/mol. Its IUPAC name is sodium pent-4-en-1-olate.

Molecular Properties

Compound Namesodium pent-4-en-1-olate
PubChem CID100998810
Molecular FormulaC5H9NaO
Molecular Weight108.12 g/mol
Exact Mass108.06
IUPAC Namesodium pent-4-en-1-olate
SMILESC=CCCC[O-].[Na+]
InChIInChI=1S/C5H9O.Na/c1-2-3-4-5-6;/h2H,1,3-5H2;/q-1;+1
InChIKeyJTEGLNBSJCZAPH-UHFFFAOYSA-N
XLogP-2.68
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.12
LogP ≤ 5-2.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium pent-4-en-1-olate?
The IUPAC name of sodium pent-4-en-1-olate (CID 100998810) is sodium pent-4-en-1-olate.
What is the SMILES notation for sodium pent-4-en-1-olate?
The canonical SMILES for sodium pent-4-en-1-olate is C=CCCC[O-].[Na+].
What is the InChIKey of sodium pent-4-en-1-olate?
The InChIKey is JTEGLNBSJCZAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O.Na/c1-2-3-4-5-6;/h2H,1,3-5H2;/q-1;+1.
What are the key properties of sodium pent-4-en-1-olate?
sodium pent-4-en-1-olate has a molecular weight of 108.12 g/mol, XLogP of -2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium pent-4-en-1-olate is sourced from PubChem (CID 100998810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).