trisodium;butanedioate;dodecane

C16H29Na3O4 — CID 160502999

IUPACtrisodium;butanedioate;dodecane
SMILESO=C([O-])CCC(=O)[O-].[CH2-]CCCCCCCCCCC.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H25.C4H6O4.3Na/c1-3-5-7-9-11-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;;/h1,3-12H2,2H3;1-2H2,(H,5,6)(H,7,8);;;/q-1;;3*+1/p-2
InChIKeyIRKFBKUGAQGUCG-UHFFFAOYSA-L
MW354.37 g/mol
LogP-6.98
Rot. Bonds12

About trisodium;butanedioate;dodecane

trisodium;butanedioate;dodecane (PubChem CID 160502999) has the molecular formula C16H29Na3O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is trisodium;butanedioate;dodecane.

Molecular Properties

Compound Nametrisodium;butanedioate;dodecane
PubChem CID160502999
Molecular FormulaC16H29Na3O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC Nametrisodium;butanedioate;dodecane
SMILESO=C([O-])CCC(=O)[O-].[CH2-]CCCCCCCCCCC.[Na+].[Na+].[Na+]
InChIInChI=1S/C12H25.C4H6O4.3Na/c1-3-5-7-9-11-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;;/h1,3-12H2,2H3;1-2H2,(H,5,6)(H,7,8);;;/q-1;;3*+1/p-2
InChIKeyIRKFBKUGAQGUCG-UHFFFAOYSA-L
XLogP-6.98
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-6.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trisodium;butanedioate;dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetate;pentadecane;titanium(2+)
CID 175720052
decanoate;lanthanum(3+)
CID 21139452
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium;acetic acid;dodecanoate
CID 162049902
dipotassium;sodium;2-aminopentanedioate;octadecane
CID 175396926
potassium;disodium;2-aminopentanedioate;dodecane
CID 175396924
cerium(3+);lanthanum(3+);hexakis(octadecanoate)
CID 159422181
sodium;azane;dodecanoate
CID 23690680
trisodium;octadecanoate;carbonate
CID 162024794
sodium;carbane;octanoate
CID 88711912

Frequently Asked Questions

What is the IUPAC name of trisodium;butanedioate;dodecane?
The IUPAC name of trisodium;butanedioate;dodecane (CID 160502999) is trisodium;butanedioate;dodecane.
What is the SMILES notation for trisodium;butanedioate;dodecane?
The canonical SMILES for trisodium;butanedioate;dodecane is O=C([O-])CCC(=O)[O-].[CH2-]CCCCCCCCCCC.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;butanedioate;dodecane?
The InChIKey is IRKFBKUGAQGUCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H25.C4H6O4.3Na/c1-3-5-7-9-11-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;;/h1,3-12H2,2H3;1-2H2,(H,5,6)(H,7,8);;;/q-1;;3*+1/p-2.
What are the key properties of trisodium;butanedioate;dodecane?
trisodium;butanedioate;dodecane has a molecular weight of 354.37 g/mol, XLogP of -6.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;butanedioate;dodecane is sourced from PubChem (CID 160502999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).