sodium dodecan-1-olate

C12H25NaO — CID 20740911

IUPACsodium dodecan-1-olate
SMILESCCCCCCCCCCCC[O-].[Na+]
InChIInChI=1S/C12H25O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;/h2-12H2,1H3;/q-1;+1
InChIKeyUSFNELLLQLCMSH-UHFFFAOYSA-N
MW208.32 g/mol
LogP0.27
Rot. Bonds10

About sodium dodecan-1-olate

sodium dodecan-1-olate (PubChem CID 20740911) has the molecular formula C12H25NaO and a molecular weight of 208.32 g/mol. Its IUPAC name is sodium dodecan-1-olate.

Molecular Properties

Compound Namesodium dodecan-1-olate
PubChem CID20740911
Molecular FormulaC12H25NaO
Molecular Weight208.32 g/mol
Exact Mass208.18
IUPAC Namesodium dodecan-1-olate
SMILESCCCCCCCCCCCC[O-].[Na+]
InChIInChI=1S/C12H25O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;/h2-12H2,1H3;/q-1;+1
InChIKeyUSFNELLLQLCMSH-UHFFFAOYSA-N
XLogP0.27
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 50.27
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 dodecan-1-olate?
The IUPAC name of sodium dodecan-1-olate (CID 20740911) is sodium dodecan-1-olate.
What is the SMILES notation for sodium dodecan-1-olate?
The canonical SMILES for sodium dodecan-1-olate is CCCCCCCCCCCC[O-].[Na+].
What is the InChIKey of sodium dodecan-1-olate?
The InChIKey is USFNELLLQLCMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;/h2-12H2,1H3;/q-1;+1.
What are the key properties of sodium dodecan-1-olate?
sodium dodecan-1-olate has a molecular weight of 208.32 g/mol, XLogP of 0.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium dodecan-1-olate is sourced from PubChem (CID 20740911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).