potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate

C12H20KNO3 — CID 102117342

IUPACpotassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate
SMILESCCC/C=C/CCC(=O)N(C)C(C)C(=O)[O-].[K+]
InChIInChI=1S/C12H21NO3.K/c1-4-5-6-7-8-9-11(14)13(3)10(2)12(15)16;/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16);/q;+1/p-1/b7-6+;
InChIKeyCXSICCMZNUSMSY-UHDJGPCESA-M
MW265.39 g/mol
LogP-2.28
Rot. Bonds7

About potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate

potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate (PubChem CID 102117342) has the molecular formula C12H20KNO3 and a molecular weight of 265.39 g/mol. Its IUPAC name is potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate.

Molecular Properties

Compound Namepotassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate
PubChem CID102117342
Molecular FormulaC12H20KNO3
Molecular Weight265.39 g/mol
Exact Mass265.11
IUPAC Namepotassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate
SMILESCCC/C=C/CCC(=O)N(C)C(C)C(=O)[O-].[K+]
InChIInChI=1S/C12H21NO3.K/c1-4-5-6-7-8-9-11(14)13(3)10(2)12(15)16;/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16);/q;+1/p-1/b7-6+;
InChIKeyCXSICCMZNUSMSY-UHDJGPCESA-M
XLogP-2.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 5-2.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-[methyl-[(E)-oct-5-enoyl]amino]propanoate
CID 102117343
(E)-N,N-dimethyloct-4-enamide
CID 13308679
sodium 3-[methyl-[(E)-oct-4-enoyl]amino]propanoate
CID 102117328
(4Z,7Z,10Z,13Z)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylheptadeca-4,7,10,13-tetraenamide
CID 145483279
(E)-2-methyldec-6-en-3-one
CID 58528187
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
(5Z,8Z,11Z,14Z,17Z)-N-methyl-N-(3-oxobutan-2-yl)icosa-5,8,11,14,17-pentaenamide
CID 163368698
2-[methyl(pentanoyl)amino]propanoic acid
CID 62627616
(E)-N,N-dimethyldec-4-enamide
CID 13308680
ethyl (2R)-2-[3-hydroxypropanoyl(methyl)amino]propanoate
CID 168971565
N-methyl-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 59889351
(2S)-2-[methyl(octadecanoyl)amino]propanoic acid
CID 20689915

Frequently Asked Questions

What is the IUPAC name of potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
The IUPAC name of potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate (CID 102117342) is potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate.
What is the SMILES notation for potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
The canonical SMILES for potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate is CCC/C=C/CCC(=O)N(C)C(C)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
The InChIKey is CXSICCMZNUSMSY-UHDJGPCESA-M. The full InChI is InChI=1S/C12H21NO3.K/c1-4-5-6-7-8-9-11(14)13(3)10(2)12(15)16;/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16);/q;+1/p-1/b7-6+;.
What are the key properties of potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate?
potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate has a molecular weight of 265.39 g/mol, XLogP of -2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[methyl-[(E)-oct-4-enoyl]amino]propanoate is sourced from PubChem (CID 102117342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).