sodium hexan-1-olate

C6H13NaO — CID 23693624

IUPACsodium hexan-1-olate
SMILESCCCCCC[O-].[Na+]
InChIInChI=1S/C6H13O.Na/c1-2-3-4-5-6-7;/h2-6H2,1H3;/q-1;+1
InChIKeyKZJZFUHYAZHJJA-UHFFFAOYSA-N
MW124.16 g/mol
LogP-2.07
Rot. Bonds4

About sodium hexan-1-olate

sodium hexan-1-olate (PubChem CID 23693624) has the molecular formula C6H13NaO and a molecular weight of 124.16 g/mol. Its IUPAC name is sodium hexan-1-olate.

Molecular Properties

Compound Namesodium hexan-1-olate
PubChem CID23693624
Molecular FormulaC6H13NaO
Molecular Weight124.16 g/mol
Exact Mass124.09
IUPAC Namesodium hexan-1-olate
SMILESCCCCCC[O-].[Na+]
InChIInChI=1S/C6H13O.Na/c1-2-3-4-5-6-7;/h2-6H2,1H3;/q-1;+1
InChIKeyKZJZFUHYAZHJJA-UHFFFAOYSA-N
XLogP-2.07
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-2.07
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 hexan-1-olate?
The IUPAC name of sodium hexan-1-olate (CID 23693624) is sodium hexan-1-olate.
What is the SMILES notation for sodium hexan-1-olate?
The canonical SMILES for sodium hexan-1-olate is CCCCCC[O-].[Na+].
What is the InChIKey of sodium hexan-1-olate?
The InChIKey is KZJZFUHYAZHJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O.Na/c1-2-3-4-5-6-7;/h2-6H2,1H3;/q-1;+1.
What are the key properties of sodium hexan-1-olate?
sodium hexan-1-olate has a molecular weight of 124.16 g/mol, XLogP of -2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexan-1-olate is sourced from PubChem (CID 23693624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).