sodium;decanoic acid;dodecanoate

C22H43NaO4 — CID 159389890

IUPACsodium;decanoic acid;dodecanoate
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O2.C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3-4-5-6-7-8-9-10(11)12;/h2-11H2,1H3,(H,13,14);2-9H2,1H3,(H,11,12);/q;;+1/p-1
InChIKeyLLZAQMOFERZOKG-UHFFFAOYSA-M
MW394.57 g/mol
LogP2.87
Rot. Bonds18

About sodium;decanoic acid;dodecanoate

sodium;decanoic acid;dodecanoate (PubChem CID 159389890) has the molecular formula C22H43NaO4 and a molecular weight of 394.57 g/mol. Its IUPAC name is sodium;decanoic acid;dodecanoate.

Molecular Properties

Compound Namesodium;decanoic acid;dodecanoate
PubChem CID159389890
Molecular FormulaC22H43NaO4
Molecular Weight394.57 g/mol
Exact Mass394.31
IUPAC Namesodium;decanoic acid;dodecanoate
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O2.C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3-4-5-6-7-8-9-10(11)12;/h2-11H2,1H3,(H,13,14);2-9H2,1H3,(H,11,12);/q;;+1/p-1
InChIKeyLLZAQMOFERZOKG-UHFFFAOYSA-M
XLogP2.87
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;docosanoic acid;octadecanoate
CID 174660155
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
disodium;decanoic acid;bis(octanoate)
CID 158676910
dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
CID 174978246
disilver;octadecanoic acid;pentanedioate
CID 23440543
sodium;octadecanoic acid;acetate
CID 174431188
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
sodium hentriacontanoate
CID 139987799

Frequently Asked Questions

What is the IUPAC name of sodium;decanoic acid;dodecanoate?
The IUPAC name of sodium;decanoic acid;dodecanoate (CID 159389890) is sodium;decanoic acid;dodecanoate.
What is the SMILES notation for sodium;decanoic acid;dodecanoate?
The canonical SMILES for sodium;decanoic acid;dodecanoate is CCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;decanoic acid;dodecanoate?
The InChIKey is LLZAQMOFERZOKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O2.C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2-3-4-5-6-7-8-9-10(11)12;/h2-11H2,1H3,(H,13,14);2-9H2,1H3,(H,11,12);/q;;+1/p-1.
What are the key properties of sodium;decanoic acid;dodecanoate?
sodium;decanoic acid;dodecanoate has a molecular weight of 394.57 g/mol, XLogP of 2.87, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;decanoic acid;dodecanoate is sourced from PubChem (CID 159389890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).