sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate

C20H33NaO5 — CID 23715864

IUPACsodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate
SMILESCCCCCCCCCCCCCCC(=O)C1=C([O-])C(CO)OC1=O.[Na+]
InChIInChI=1S/C20H34O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)18-19(23)17(15-21)25-20(18)24;/h17,21,23H,2-15H2,1H3;/q;+1/p-1
InChIKeyZOJRJEPAMBPUAN-UHFFFAOYSA-M
MW376.47 g/mol
LogP0.18
Rot. Bonds15

About sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate

sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate (PubChem CID 23715864) has the molecular formula C20H33NaO5 and a molecular weight of 376.47 g/mol. Its IUPAC name is sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate.

Molecular Properties

Compound Namesodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate
PubChem CID23715864
Molecular FormulaC20H33NaO5
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Namesodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate
SMILESCCCCCCCCCCCCCCC(=O)C1=C([O-])C(CO)OC1=O.[Na+]
InChIInChI=1S/C20H34O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)18-19(23)17(15-21)25-20(18)24;/h17,21,23H,2-15H2,1H3;/q;+1/p-1
InChIKeyZOJRJEPAMBPUAN-UHFFFAOYSA-M
XLogP0.18
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate?
The IUPAC name of sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate (CID 23715864) is sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate.
What is the SMILES notation for sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate?
The canonical SMILES for sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate is CCCCCCCCCCCCCCC(=O)C1=C([O-])C(CO)OC1=O.[Na+].
What is the InChIKey of sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate?
The InChIKey is ZOJRJEPAMBPUAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(22)18-19(23)17(15-21)25-20(18)24;/h17,21,23H,2-15H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate?
sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate has a molecular weight of 376.47 g/mol, XLogP of 0.18, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(hydroxymethyl)-5-oxo-4-pentadecanoyl-2H-furan-3-olate is sourced from PubChem (CID 23715864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).