sodium (E)-N-(2-carboxyethyl)oct-4-enimidate

C11H18NNaO3 — CID 101276347

IUPACsodium (E)-N-(2-carboxyethyl)oct-4-enimidate
SMILESCCC/C=C/CC/C([O-])=N/CCC(=O)O.[Na+]
InChIInChI=1S/C11H19NO3.Na/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15;/h4-5H,2-3,6-9H2,1H3,(H,12,13)(H,14,15);/q;+1/p-1/b5-4+;
InChIKeyZZIFPUBFZAFPHV-FXRZFVDSSA-M
MW235.26 g/mol
LogP-1.64
Rot. Bonds8

About sodium (E)-N-(2-carboxyethyl)oct-4-enimidate

sodium (E)-N-(2-carboxyethyl)oct-4-enimidate (PubChem CID 101276347) has the molecular formula C11H18NNaO3 and a molecular weight of 235.26 g/mol. Its IUPAC name is sodium (E)-N-(2-carboxyethyl)oct-4-enimidate.

Molecular Properties

Compound Namesodium (E)-N-(2-carboxyethyl)oct-4-enimidate
PubChem CID101276347
Molecular FormulaC11H18NNaO3
Molecular Weight235.26 g/mol
Exact Mass235.12
IUPAC Namesodium (E)-N-(2-carboxyethyl)oct-4-enimidate
SMILESCCC/C=C/CC/C([O-])=N/CCC(=O)O.[Na+]
InChIInChI=1S/C11H19NO3.Na/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15;/h4-5H,2-3,6-9H2,1H3,(H,12,13)(H,14,15);/q;+1/p-1/b5-4+;
InChIKeyZZIFPUBFZAFPHV-FXRZFVDSSA-M
XLogP-1.64
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
CID 101286458
potassium (E)-N-(3-carboxypropyl)oct-5-enimidate
CID 101276406
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate
CID 101276366
(E)-tetracos-20-enoic acid
CID 171117693
(E)-undec-7-enoic acid
CID 5312729
docosa-4,7,10,14,16,18-hexaenoic acid
CID 123967025
(4Z,7E,10E,13E,18E)-17-oxodocosa-4,7,10,13,18-pentaenoic acid
CID 10269046
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-4-enimidate
CID 101284916
(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
calcium;3-[[(E)-oct-4-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-4-enylidene]amino]butanoate
CID 101276412
hept-4-enoic acid;hydrochloride
CID 143782457

Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-(2-carboxyethyl)oct-4-enimidate?
The IUPAC name of sodium (E)-N-(2-carboxyethyl)oct-4-enimidate (CID 101276347) is sodium (E)-N-(2-carboxyethyl)oct-4-enimidate.
What is the SMILES notation for sodium (E)-N-(2-carboxyethyl)oct-4-enimidate?
The canonical SMILES for sodium (E)-N-(2-carboxyethyl)oct-4-enimidate is CCC/C=C/CC/C([O-])=N/CCC(=O)O.[Na+].
What is the InChIKey of sodium (E)-N-(2-carboxyethyl)oct-4-enimidate?
The InChIKey is ZZIFPUBFZAFPHV-FXRZFVDSSA-M. The full InChI is InChI=1S/C11H19NO3.Na/c1-2-3-4-5-6-7-10(13)12-9-8-11(14)15;/h4-5H,2-3,6-9H2,1H3,(H,12,13)(H,14,15);/q;+1/p-1/b5-4+;.
What are the key properties of sodium (E)-N-(2-carboxyethyl)oct-4-enimidate?
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate has a molecular weight of 235.26 g/mol, XLogP of -1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-(2-carboxyethyl)oct-4-enimidate is sourced from PubChem (CID 101276347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).