sodium;acetic acid;dodecanoate

C14H27NaO4 — CID 162049902

IUPACsodium;acetic acid;dodecanoate
SMILESCC(=O)O.CCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4;/h2-11H2,1H3,(H,13,14);1H3,(H,3,4);/q;;+1/p-1
InChIKeyYYKIMLRRJMFHAX-UHFFFAOYSA-M
MW282.36 g/mol
LogP-0.25
Rot. Bonds10

About sodium;acetic acid;dodecanoate

sodium;acetic acid;dodecanoate (PubChem CID 162049902) has the molecular formula C14H27NaO4 and a molecular weight of 282.36 g/mol. Its IUPAC name is sodium;acetic acid;dodecanoate.

Molecular Properties

Compound Namesodium;acetic acid;dodecanoate
PubChem CID162049902
Molecular FormulaC14H27NaO4
Molecular Weight282.36 g/mol
Exact Mass282.18
IUPAC Namesodium;acetic acid;dodecanoate
SMILESCC(=O)O.CCCCCCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C12H24O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4;/h2-11H2,1H3,(H,13,14);1H3,(H,3,4);/q;;+1/p-1
InChIKeyYYKIMLRRJMFHAX-UHFFFAOYSA-M
XLogP-0.25
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.25
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

magnesium;acetic acid;octadecanoate;acetate
CID 175591716
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium;azane;dodecanoate
CID 23690680
trisodium;octadecanoate;carbonate
CID 162024794
sodium;carbane;octanoate
CID 88711912
lithium;sodium;bis(octadecanoate)
CID 159275770
disodium;hexadecanoate;hydride
CID 175497394
dodecanoate;tin(2+);acetate
CID 157367656
potassium;sodium;bis(tetradecanoate)
CID 158769581
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;dodecanoate?
The IUPAC name of sodium;acetic acid;dodecanoate (CID 162049902) is sodium;acetic acid;dodecanoate.
What is the SMILES notation for sodium;acetic acid;dodecanoate?
The canonical SMILES for sodium;acetic acid;dodecanoate is CC(=O)O.CCCCCCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium;acetic acid;dodecanoate?
The InChIKey is YYKIMLRRJMFHAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-2(3)4;/h2-11H2,1H3,(H,13,14);1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;acetic acid;dodecanoate?
sodium;acetic acid;dodecanoate has a molecular weight of 282.36 g/mol, XLogP of -0.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;dodecanoate is sourced from PubChem (CID 162049902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).