sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate

C12H18NNaO3 — CID 101277141

IUPACsodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate
SMILESCCCCCC/C=C/N=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C12H19NO3.Na/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16;/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16);/q;+1/p-1/b9-8+,10-7+;
InChIKeyFBYSEEHGVOELSL-OVIXOSBESA-M
MW247.27 g/mol
LogP-1.13
Rot. Bonds8

About sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate

sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate (PubChem CID 101277141) has the molecular formula C12H18NNaO3 and a molecular weight of 247.27 g/mol. Its IUPAC name is sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate.

Molecular Properties

Compound Namesodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate
PubChem CID101277141
Molecular FormulaC12H18NNaO3
Molecular Weight247.27 g/mol
Exact Mass247.12
IUPAC Namesodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate
SMILESCCCCCC/C=C/N=C([O-])/C=C/C(=O)O.[Na+]
InChIInChI=1S/C12H19NO3.Na/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16;/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16);/q;+1/p-1/b9-8+,10-7+;
InChIKeyFBYSEEHGVOELSL-OVIXOSBESA-M
XLogP-1.13
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 5-1.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoic acid
CID 519180
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
(Z)-oct-2-enoic acid
CID 5282713
but-2-enedioic acid;undecane
CID 157202832
(Z)-but-2-enedioic acid;dec-2-en-1-ol
CID 174232749
iron;(E)-oct-2-enoic acid
CID 89456364
(E)-oct-2-enoic acid;zirconium
CID 89456417

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate?
The IUPAC name of sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate (CID 101277141) is sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate.
What is the SMILES notation for sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate?
The canonical SMILES for sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate is CCCCCC/C=C/N=C([O-])/C=C/C(=O)O.[Na+].
What is the InChIKey of sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate?
The InChIKey is FBYSEEHGVOELSL-OVIXOSBESA-M. The full InChI is InChI=1S/C12H19NO3.Na/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16;/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16);/q;+1/p-1/b9-8+,10-7+;.
What are the key properties of sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate?
sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate has a molecular weight of 247.27 g/mol, XLogP of -1.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-hydroxy-N-[(E)-oct-1-enyl]-4-oxobut-2-enimidate is sourced from PubChem (CID 101277141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).