potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate

C13H22KNO4 — CID 23709584

IUPACpotassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCN/C(=C/C(=O)OC)C(=O)[O-].[K+]
InChIInChI=1S/C13H23NO4.K/c1-3-4-5-6-7-8-9-14-11(13(16)17)10-12(15)18-2;/h10,14H,3-9H2,1-2H3,(H,16,17);/q;+1/p-1/b11-10+;
InChIKeyFTSMWFITXPGLNS-ASTDGNLGSA-M
MW295.42 g/mol
LogP-2.25
Rot. Bonds10

About potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate

potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate (PubChem CID 23709584) has the molecular formula C13H22KNO4 and a molecular weight of 295.42 g/mol. Its IUPAC name is potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namepotassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate
PubChem CID23709584
Molecular FormulaC13H22KNO4
Molecular Weight295.42 g/mol
Exact Mass295.12
IUPAC Namepotassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate
SMILESCCCCCCCCN/C(=C/C(=O)OC)C(=O)[O-].[K+]
InChIInChI=1S/C13H23NO4.K/c1-3-4-5-6-7-8-9-14-11(13(16)17)10-12(15)18-2;/h10,14H,3-9H2,1-2H3,(H,16,17);/q;+1/p-1/b11-10+;
InChIKeyFTSMWFITXPGLNS-ASTDGNLGSA-M
XLogP-2.25
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
methyl N-nonylcarbamate
CID 5102101
sodium N-dodecylcarbamate
CID 141389395
(E)-N-hexyl-3-hydroxybut-2-enamide
CID 144650369
methyl (Z)-3-methyloct-2-enoate
CID 14332772
N,N'-diheptyloxamide
CID 3417538
diethyl 2-(butylamino)but-2-enedioate
CID 131865538
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556

Frequently Asked Questions

What is the IUPAC name of potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate?
The IUPAC name of potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate (CID 23709584) is potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate.
What is the SMILES notation for potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate?
The canonical SMILES for potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate is CCCCCCCCN/C(=C/C(=O)OC)C(=O)[O-].[K+].
What is the InChIKey of potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate?
The InChIKey is FTSMWFITXPGLNS-ASTDGNLGSA-M. The full InChI is InChI=1S/C13H23NO4.K/c1-3-4-5-6-7-8-9-14-11(13(16)17)10-12(15)18-2;/h10,14H,3-9H2,1-2H3,(H,16,17);/q;+1/p-1/b11-10+;.
What are the key properties of potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate?
potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate has a molecular weight of 295.42 g/mol, XLogP of -2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-4-methoxy-2-(octylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 23709584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).