disodium;decanoic acid;bis(octanoate)

C26H50Na2O6 — CID 158676910

IUPACdisodium;decanoic acid;bis(octanoate)
SMILESCCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCCCC(=O)O.[Na+].[Na+]
InChIInChI=1S/C10H20O2.2C8H16O2.2Na/c1-2-3-4-5-6-7-8-9-10(11)12;2*1-2-3-4-5-6-7-8(9)10;;/h2-9H2,1H3,(H,11,12);2*2-7H2,1H3,(H,9,10);;/q;;;2*+1/p-2
InChIKeyIEQFKOSFVNHRMJ-UHFFFAOYSA-L
MW504.66 g/mol
LogP-0.59
Rot. Bonds20

About disodium;decanoic acid;bis(octanoate)

disodium;decanoic acid;bis(octanoate) (PubChem CID 158676910) has the molecular formula C26H50Na2O6 and a molecular weight of 504.66 g/mol. Its IUPAC name is disodium;decanoic acid;bis(octanoate).

Molecular Properties

Compound Namedisodium;decanoic acid;bis(octanoate)
PubChem CID158676910
Molecular FormulaC26H50Na2O6
Molecular Weight504.66 g/mol
Exact Mass504.34
IUPAC Namedisodium;decanoic acid;bis(octanoate)
SMILESCCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCCCC(=O)O.[Na+].[Na+]
InChIInChI=1S/C10H20O2.2C8H16O2.2Na/c1-2-3-4-5-6-7-8-9-10(11)12;2*1-2-3-4-5-6-7-8(9)10;;/h2-9H2,1H3,(H,11,12);2*2-7H2,1H3,(H,9,10);;/q;;;2*+1/p-2
InChIKeyIEQFKOSFVNHRMJ-UHFFFAOYSA-L
XLogP-0.59
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 disodium;decanoic acid;bis(octanoate)?
The IUPAC name of disodium;decanoic acid;bis(octanoate) (CID 158676910) is disodium;decanoic acid;bis(octanoate).
What is the SMILES notation for disodium;decanoic acid;bis(octanoate)?
The canonical SMILES for disodium;decanoic acid;bis(octanoate) is CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].CCCCCCCCCC(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;decanoic acid;bis(octanoate)?
The InChIKey is IEQFKOSFVNHRMJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H20O2.2C8H16O2.2Na/c1-2-3-4-5-6-7-8-9-10(11)12;2*1-2-3-4-5-6-7-8(9)10;;/h2-9H2,1H3,(H,11,12);2*2-7H2,1H3,(H,9,10);;/q;;;2*+1/p-2.
What are the key properties of disodium;decanoic acid;bis(octanoate)?
disodium;decanoic acid;bis(octanoate) has a molecular weight of 504.66 g/mol, XLogP of -0.59, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;decanoic acid;bis(octanoate) is sourced from PubChem (CID 158676910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).