disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate

C14H23NNa2O5 — CID 100965715

IUPACdisodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate
SMILESCCCCCCCCC/C([O-])=N/[C@@H](CC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C14H25NO5.2Na/c1-2-3-4-5-6-7-8-9-12(16)15-11(14(19)20)10-13(17)18;;/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2/t11-;;/m0../s1
InChIKeyZZWQBVGKEZTLIA-IDMXKUIJSA-L
MW331.32 g/mol
LogP-5.51
Rot. Bonds12

About disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate

disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate (PubChem CID 100965715) has the molecular formula C14H23NNa2O5 and a molecular weight of 331.32 g/mol. Its IUPAC name is disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate.

Molecular Properties

Compound Namedisodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate
PubChem CID100965715
Molecular FormulaC14H23NNa2O5
Molecular Weight331.32 g/mol
Exact Mass331.14
IUPAC Namedisodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate
SMILESCCCCCCCCC/C([O-])=N/[C@@H](CC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C14H25NO5.2Na/c1-2-3-4-5-6-7-8-9-12(16)15-11(14(19)20)10-13(17)18;;/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2/t11-;;/m0../s1
InChIKeyZZWQBVGKEZTLIA-IDMXKUIJSA-L
XLogP-5.51
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 5-5.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate?
The IUPAC name of disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate (CID 100965715) is disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate.
What is the SMILES notation for disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate?
The canonical SMILES for disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate is CCCCCCCCC/C([O-])=N/[C@@H](CC(=O)[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate?
The InChIKey is ZZWQBVGKEZTLIA-IDMXKUIJSA-L. The full InChI is InChI=1S/C14H25NO5.2Na/c1-2-3-4-5-6-7-8-9-12(16)15-11(14(19)20)10-13(17)18;;/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2/t11-;;/m0../s1.
What are the key properties of disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate?
disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate has a molecular weight of 331.32 g/mol, XLogP of -5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3S)-4-hydroxy-3-(1-oxidodecylideneamino)-4-oxobutanoate is sourced from PubChem (CID 100965715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).