potassium (E)-N-(3-carboxypropyl)oct-5-enimidate

C12H20KNO3 — CID 101276406

IUPACpotassium (E)-N-(3-carboxypropyl)oct-5-enimidate
SMILESCC/C=C/CCC/C([O-])=N/CCCC(=O)O.[K+]
InChIInChI=1S/C12H21NO3.K/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16;/h3-4H,2,5-10H2,1H3,(H,13,14)(H,15,16);/q;+1/p-1/b4-3+;
InChIKeyGDTUZPIGBMUPDF-BJILWQEISA-M
MW265.39 g/mol
LogP-1.25
Rot. Bonds9

About potassium (E)-N-(3-carboxypropyl)oct-5-enimidate

potassium (E)-N-(3-carboxypropyl)oct-5-enimidate (PubChem CID 101276406) has the molecular formula C12H20KNO3 and a molecular weight of 265.39 g/mol. Its IUPAC name is potassium (E)-N-(3-carboxypropyl)oct-5-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-(3-carboxypropyl)oct-5-enimidate
PubChem CID101276406
Molecular FormulaC12H20KNO3
Molecular Weight265.39 g/mol
Exact Mass265.11
IUPAC Namepotassium (E)-N-(3-carboxypropyl)oct-5-enimidate
SMILESCC/C=C/CCC/C([O-])=N/CCCC(=O)O.[K+]
InChIInChI=1S/C12H21NO3.K/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16;/h3-4H,2,5-10H2,1H3,(H,13,14)(H,15,16);/q;+1/p-1/b4-3+;
InChIKeyGDTUZPIGBMUPDF-BJILWQEISA-M
XLogP-1.25
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

calcium;3-[[(E)-oct-5-enoyl]amino]propanoic acid;3-[[(E)-1-oxidooct-5-enylidene]amino]propanoate
CID 101276366
(5Z,8Z,11Z)-tetradeca-5,8,11-trienoic acid
CID 118863896
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate
CID 101276347
2-aminoacetic acid;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid
CID 42605524
icosa-4,11,17-trienoic acid
CID 159256769
henicosa-15,18-dienoic acid
CID 169277369
icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-(3-carboxypropyl)oct-5-enimidate?
The IUPAC name of potassium (E)-N-(3-carboxypropyl)oct-5-enimidate (CID 101276406) is potassium (E)-N-(3-carboxypropyl)oct-5-enimidate.
What is the SMILES notation for potassium (E)-N-(3-carboxypropyl)oct-5-enimidate?
The canonical SMILES for potassium (E)-N-(3-carboxypropyl)oct-5-enimidate is CC/C=C/CCC/C([O-])=N/CCCC(=O)O.[K+].
What is the InChIKey of potassium (E)-N-(3-carboxypropyl)oct-5-enimidate?
The InChIKey is GDTUZPIGBMUPDF-BJILWQEISA-M. The full InChI is InChI=1S/C12H21NO3.K/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16;/h3-4H,2,5-10H2,1H3,(H,13,14)(H,15,16);/q;+1/p-1/b4-3+;.
What are the key properties of potassium (E)-N-(3-carboxypropyl)oct-5-enimidate?
potassium (E)-N-(3-carboxypropyl)oct-5-enimidate has a molecular weight of 265.39 g/mol, XLogP of -1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-N-(3-carboxypropyl)oct-5-enimidate is sourced from PubChem (CID 101276406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).