trisodium;2-aminobutanedioate;dodecan-1-one

C16H28NNa3O5 — CID 175191706

IUPACtrisodium;2-aminobutanedioate;dodecan-1-one
SMILESCCCCCCCCCCC[C-]=O.NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H23O.C4H7NO4.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;5-2(4(8)9)1-3(6)7;;;/h2-11H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);;;/q-1;;3*+1/p-2
InChIKeyOXTPMVJSIVUBOR-UHFFFAOYSA-L
MW383.37 g/mol
LogP-8.77
Rot. Bonds13

About trisodium;2-aminobutanedioate;dodecan-1-one

trisodium;2-aminobutanedioate;dodecan-1-one (PubChem CID 175191706) has the molecular formula C16H28NNa3O5 and a molecular weight of 383.37 g/mol. Its IUPAC name is trisodium;2-aminobutanedioate;dodecan-1-one.

Molecular Properties

Compound Nametrisodium;2-aminobutanedioate;dodecan-1-one
PubChem CID175191706
Molecular FormulaC16H28NNa3O5
Molecular Weight383.37 g/mol
Exact Mass383.17
IUPAC Nametrisodium;2-aminobutanedioate;dodecan-1-one
SMILESCCCCCCCCCCC[C-]=O.NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H23O.C4H7NO4.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;5-2(4(8)9)1-3(6)7;;;/h2-11H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);;;/q-1;;3*+1/p-2
InChIKeyOXTPMVJSIVUBOR-UHFFFAOYSA-L
XLogP-8.77
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 5-8.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

disodium;2-aminobutanedioate
CID 172873588
CID 21127296
CID 21127296
2-aminobutanedioate
CID 4519554
disodium;acetic acid;(2S)-2-aminobutanedioate
CID 163675970
dicesium;(2S)-2-aminobutanedioate
CID 11639845
(2S)-2-aminobutanedioate;silver
CID 87272123
tris(2-aminobutanedioate);bis(vanadium)
CID 173191601
tris(2-aminobutanedioate);bis(iron(3+))
CID 74401448
(3S)-3-amino-4-hexoxy-4-oxobutanoate
CID 71371334
sodium;2-hydroxypropanoic acid;octadecan-1-one
CID 87605930
calcium;(2S)-2-aminobutanedioate;trihydrate
CID 139890017
(2S)-2-aminobutanedioate;manganese(2+);hydrochloride
CID 88636151

Frequently Asked Questions

What is the IUPAC name of trisodium;2-aminobutanedioate;dodecan-1-one?
The IUPAC name of trisodium;2-aminobutanedioate;dodecan-1-one (CID 175191706) is trisodium;2-aminobutanedioate;dodecan-1-one.
What is the SMILES notation for trisodium;2-aminobutanedioate;dodecan-1-one?
The canonical SMILES for trisodium;2-aminobutanedioate;dodecan-1-one is CCCCCCCCCCC[C-]=O.NC(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-aminobutanedioate;dodecan-1-one?
The InChIKey is OXTPMVJSIVUBOR-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H23O.C4H7NO4.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13;5-2(4(8)9)1-3(6)7;;;/h2-11H2,1H3;2H,1,5H2,(H,6,7)(H,8,9);;;/q-1;;3*+1/p-2.
What are the key properties of trisodium;2-aminobutanedioate;dodecan-1-one?
trisodium;2-aminobutanedioate;dodecan-1-one has a molecular weight of 383.37 g/mol, XLogP of -8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-aminobutanedioate;dodecan-1-one is sourced from PubChem (CID 175191706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).