sodium;dodecan-1-one;propanoic acid

C15H29NaO3 — CID 174896137

IUPACsodium;dodecan-1-one;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCC[C-]=O.[Na+]
InChIInChI=1S/C12H23O.C3H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3(4)5;/h2-11H2,1H3;2H2,1H3,(H,4,5);/q-1;;+1
InChIKeyCNXWWMXSUVAWND-UHFFFAOYSA-N
MW280.38 g/mol
LogP1.50
Rot. Bonds11

About sodium;dodecan-1-one;propanoic acid

sodium;dodecan-1-one;propanoic acid (PubChem CID 174896137) has the molecular formula C15H29NaO3 and a molecular weight of 280.38 g/mol. Its IUPAC name is sodium;dodecan-1-one;propanoic acid.

Molecular Properties

Compound Namesodium;dodecan-1-one;propanoic acid
PubChem CID174896137
Molecular FormulaC15H29NaO3
Molecular Weight280.38 g/mol
Exact Mass280.20
IUPAC Namesodium;dodecan-1-one;propanoic acid
SMILESCCC(=O)O.CCCCCCCCCCC[C-]=O.[Na+]
InChIInChI=1S/C12H23O.C3H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3(4)5;/h2-11H2,1H3;2H2,1H3,(H,4,5);/q-1;;+1
InChIKeyCNXWWMXSUVAWND-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-hydroxypropanoic acid;octadecan-1-one
CID 87605930
decan-1-one;rhenium
CID 88777859
decane;propanoic acid
CID 158826686
sodium;hexadecane;octadecan-1-one;sulfuric acid
CID 160734038
bis(octadecanoic acid);octadecan-1-one;oxotitanium(2+);propane
CID 87072788
potassium;octadecan-1-one;hydroxide
CID 154614653
tridecan-1-one;zirconium(4+);trichloride
CID 159832602
azane;dodecane;propanoic acid
CID 173003652
sodium;(2S)-2-aminopentanedioic acid;octadecan-1-one
CID 89404884
sodium;hexacosane-1,15-dione;2-hydroxypropanoic acid
CID 158179904
potassium;2-aminopentanedioic acid;hexadecan-1-one
CID 175194995
potassium;2-aminobutanedioic acid;hexan-1-one
CID 174919168

Frequently Asked Questions

What is the IUPAC name of sodium;dodecan-1-one;propanoic acid?
The IUPAC name of sodium;dodecan-1-one;propanoic acid (CID 174896137) is sodium;dodecan-1-one;propanoic acid.
What is the SMILES notation for sodium;dodecan-1-one;propanoic acid?
The canonical SMILES for sodium;dodecan-1-one;propanoic acid is CCC(=O)O.CCCCCCCCCCC[C-]=O.[Na+].
What is the InChIKey of sodium;dodecan-1-one;propanoic acid?
The InChIKey is CNXWWMXSUVAWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O.C3H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-3(4)5;/h2-11H2,1H3;2H2,1H3,(H,4,5);/q-1;;+1.
What are the key properties of sodium;dodecan-1-one;propanoic acid?
sodium;dodecan-1-one;propanoic acid has a molecular weight of 280.38 g/mol, XLogP of 1.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecan-1-one;propanoic acid is sourced from PubChem (CID 174896137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).