sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate

C25H57NaO10 — CID 174818873

About sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate

sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate (PubChem CID 174818873) has the molecular formula C25H57NaO10 and a molecular weight of 540.71 g/mol. Its IUPAC name is sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate.

Molecular Properties

• Compound Name: sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate
• PubChem CID: 174818873
• Molecular Formula: C25H57NaO10
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.38
• IUPAC Name: sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate
• SMILES: CC(=O)[O-].CC(O)C(C)O.CC(O)CO.CCC(=O)O.CCCCCCCCCCCCO.CO.[Na+]
• InChI: InChI=1S/C12H26O.C4H10O2.C3H8O2.C3H6O2.C2H4O2.CH4O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(5)4(2)6;1-3(5)2-4;1-2-3(4)5;1-2(3)4;1-2;/h13H,2-12H2,1H3;3-6H,1-2H3;3-5H,2H2,1H3;2H2,1H3,(H,4,5);1H3,(H,3,4);2H,1H3;/q;;;;;;+1/p-1
• InChIKey: JEFOGTIJTWSYQK-UHFFFAOYSA-M
• XLogP: -1.14
• TPSA: 198.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	-1.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate?

The IUPAC name of sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate (CID 174818873) is sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate.

What is the SMILES notation for sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate?

The canonical SMILES for sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate is CC(=O)[O-].CC(O)C(C)O.CC(O)CO.CCC(=O)O.CCCCCCCCCCCCO.CO.[Na+].

What is the InChIKey of sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate?

The InChIKey is JEFOGTIJTWSYQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O.C4H10O2.C3H8O2.C3H6O2.C2H4O2.CH4O.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3(5)4(2)6;1-3(5)2-4;1-2-3(4)5;1-2(3)4;1-2;/h13H,2-12H2,1H3;3-6H,1-2H3;3-5H,2H2,1H3;2H2,1H3,(H,4,5);1H3,(H,3,4);2H,1H3;/q;;;;;;+1/p-1.

What are the key properties of sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate?

sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate has a molecular weight of 540.71 g/mol, XLogP of -1.14, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;butane-2,3-diol;dodecan-1-ol;methanol;propane-1,2-diol;propanoic acid;acetate is sourced from PubChem (CID 174818873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).