disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate

C17H29NNa2O5 — CID 100965722

IUPACdisodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C17H31NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t14-;;/m0../s1
InChIKeyHWUINYGRRJTXGE-UTLKBRERSA-L
MW373.40 g/mol
LogP-4.34
Rot. Bonds15

About disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate

disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate (PubChem CID 100965722) has the molecular formula C17H29NNa2O5 and a molecular weight of 373.40 g/mol. Its IUPAC name is disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate
PubChem CID100965722
Molecular FormulaC17H29NNa2O5
Molecular Weight373.40 g/mol
Exact Mass373.18
IUPAC Namedisodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C17H31NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t14-;;/m0../s1
InChIKeyHWUINYGRRJTXGE-UTLKBRERSA-L
XLogP-4.34
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 5-4.34
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;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate?
The IUPAC name of disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate (CID 100965722) is disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate.
What is the SMILES notation for disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate?
The canonical SMILES for disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate is CCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate?
The InChIKey is HWUINYGRRJTXGE-UTLKBRERSA-L. The full InChI is InChI=1S/C17H31NO5.2Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);;/q;2*+1/p-2/t14-;;/m0../s1.
What are the key properties of disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate?
disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate has a molecular weight of 373.40 g/mol, XLogP of -4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate is sourced from PubChem (CID 100965722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).