potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate

C17H31KNO5+ — CID 101281855

IUPACpotassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
SMILESCCC/C=C/CCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[K+]
InChIInChI=1S/C17H31NO5.K/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h6-7,14-15,19H,4-5,8-13H2,1-3H3,(H-,20,21,22,23);/q;+1/b7-6+;
InChIKeyLZDAEYRRFUNXDB-UHDJGPCESA-N
MW368.54 g/mol
LogP-2.00
Rot. Bonds13

About potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate

potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate (PubChem CID 101281855) has the molecular formula C17H31KNO5+ and a molecular weight of 368.54 g/mol. Its IUPAC name is potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Namepotassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
PubChem CID101281855
Molecular FormulaC17H31KNO5+
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Namepotassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
SMILESCCC/C=C/CCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[K+]
InChIInChI=1S/C17H31NO5.K/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h6-7,14-15,19H,4-5,8-13H2,1-3H3,(H-,20,21,22,23);/q;+1/b7-6+;
InChIKeyLZDAEYRRFUNXDB-UHDJGPCESA-N
XLogP-2.00
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520
4-[bis(3-carboxybutyl)-[(E)-tricos-4-enyl]azaniumyl]-2-methylbutanoate
CID 177454191
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
4-[bis(3-carboxybutyl)-[(E)-dodec-7-enyl]azaniumyl]-2-methylbutanoate
CID 177456394

Frequently Asked Questions

What is the IUPAC name of potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
The IUPAC name of potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate (CID 101281855) is potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate.
What is the SMILES notation for potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
The canonical SMILES for potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate is CCC/C=C/CCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[K+].
What is the InChIKey of potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
The InChIKey is LZDAEYRRFUNXDB-UHDJGPCESA-N. The full InChI is InChI=1S/C17H31NO5.K/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h6-7,14-15,19H,4-5,8-13H2,1-3H3,(H-,20,21,22,23);/q;+1/b7-6+;.
What are the key properties of potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate?
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate has a molecular weight of 368.54 g/mol, XLogP of -2.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate is sourced from PubChem (CID 101281855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).