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

C19H31NaO5 — CID 23715863

IUPACsodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate
SMILESCCCCCCCCCCCCCC(=O)C1=C([O-])C(CO)OC1=O.[Na+]
InChIInChI=1S/C19H32O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23;/h16,20,22H,2-14H2,1H3;/q;+1/p-1
InChIKeyUKNVHXDESACWBU-UHFFFAOYSA-M
MW362.44 g/mol
LogP-0.21
Rot. Bonds14

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

sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate (PubChem CID 23715863) has the molecular formula C19H31NaO5 and a molecular weight of 362.44 g/mol. Its IUPAC name is sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate.

Molecular Properties

Compound Namesodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate
PubChem CID23715863
Molecular FormulaC19H31NaO5
Molecular Weight362.44 g/mol
Exact Mass362.21
IUPAC Namesodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate
SMILESCCCCCCCCCCCCCC(=O)C1=C([O-])C(CO)OC1=O.[Na+]
InChIInChI=1S/C19H32O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23;/h16,20,22H,2-14H2,1H3;/q;+1/p-1
InChIKeyUKNVHXDESACWBU-UHFFFAOYSA-M
XLogP-0.21
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 5-0.21
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-tetradecanoyl-2H-furan-3-olate?
The IUPAC name of sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate (CID 23715863) is sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate.
What is the SMILES notation for sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate?
The canonical SMILES for sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate is CCCCCCCCCCCCCC(=O)C1=C([O-])C(CO)OC1=O.[Na+].
What is the InChIKey of sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate?
The InChIKey is UKNVHXDESACWBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23;/h16,20,22H,2-14H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate?
sodium 2-(hydroxymethyl)-5-oxo-4-tetradecanoyl-2H-furan-3-olate has a molecular weight of 362.44 g/mol, XLogP of -0.21, 14 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-tetradecanoyl-2H-furan-3-olate is sourced from PubChem (CID 23715863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).