sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate

C11H20NNaO2 — CID 23662421

IUPACsodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate
SMILESCCCC[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO2.Na/c1-5-6-7-9(10(13)14)12-8-11(2,3)4;/h8-9H,5-7H2,1-4H3,(H,13,14);/q;+1/p-1/b12-8+;/t9-;/m0./s1
InChIKeyIOUGQRMDOZJRIG-NZVDVTKSSA-M
MW221.28 g/mol
LogP-1.58
Rot. Bonds5

About sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate

sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate (PubChem CID 23662421) has the molecular formula C11H20NNaO2 and a molecular weight of 221.28 g/mol. Its IUPAC name is sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate.

Molecular Properties

Compound Namesodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate
PubChem CID23662421
Molecular FormulaC11H20NNaO2
Molecular Weight221.28 g/mol
Exact Mass221.14
IUPAC Namesodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate
SMILESCCCC[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+]
InChIInChI=1S/C11H21NO2.Na/c1-5-6-7-9(10(13)14)12-8-11(2,3)4;/h8-9H,5-7H2,1-4H3,(H,13,14);/q;+1/p-1/b12-8+;/t9-;/m0./s1
InChIKeyIOUGQRMDOZJRIG-NZVDVTKSSA-M
XLogP-1.58
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate 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

Methyl 2-(propylideneamino)hexanoate
CID 59107334
Methyl 2-(ethylideneamino)hexanoate
CID 155749197
(2S)-2-(2,2-dimethylpropylideneamino)hexanoic acid
CID 10799014
sodium (2S)-2-(2,2-dimethylpropylideneamino)-4-methylpentanoate
CID 23668447

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate?
The IUPAC name of sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate (CID 23662421) is sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate.
What is the SMILES notation for sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate?
The canonical SMILES for sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate is CCCC[C@H](/N=C/C(C)(C)C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate?
The InChIKey is IOUGQRMDOZJRIG-NZVDVTKSSA-M. The full InChI is InChI=1S/C11H21NO2.Na/c1-5-6-7-9(10(13)14)12-8-11(2,3)4;/h8-9H,5-7H2,1-4H3,(H,13,14);/q;+1/p-1/b12-8+;/t9-;/m0./s1.
What are the key properties of sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate?
sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate has a molecular weight of 221.28 g/mol, XLogP of -1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(2,2-dimethylpropylideneamino)hexanoate is sourced from PubChem (CID 23662421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).