lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate

C15H27LiNO5+ — CID 101279602

IUPAClithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate
SMILESCCCCC/C=C/C[N+](CO)(CCC(=O)[O-])CCC(=O)O.[Li+]
InChIInChI=1S/C15H27NO5.Li/c1-2-3-4-5-6-7-10-16(13-17,11-8-14(18)19)12-9-15(20)21;/h6-7,17H,2-5,8-13H2,1H3,(H-,18,19,20,21);/q;+1/b7-6+;
InChIKeyLZWGPIRATXWRPI-UHDJGPCESA-N
MW308.32 g/mol
LogP-2.49
Rot. Bonds13

About lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate

lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate (PubChem CID 101279602) has the molecular formula C15H27LiNO5+ and a molecular weight of 308.32 g/mol. Its IUPAC name is lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Namelithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate
PubChem CID101279602
Molecular FormulaC15H27LiNO5+
Molecular Weight308.32 g/mol
Exact Mass308.20
IUPAC Namelithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate
SMILESCCCCC/C=C/C[N+](CO)(CCC(=O)[O-])CCC(=O)O.[Li+]
InChIInChI=1S/C15H27NO5.Li/c1-2-3-4-5-6-7-10-16(13-17,11-8-14(18)19)12-9-15(20)21;/h6-7,17H,2-5,8-13H2,1H3,(H-,18,19,20,21);/q;+1/b7-6+;
InChIKeyLZWGPIRATXWRPI-UHDJGPCESA-N
XLogP-2.49
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-2.49
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

3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate?
The IUPAC name of lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate (CID 101279602) is lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate.
What is the SMILES notation for lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate?
The canonical SMILES for lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate is CCCCC/C=C/C[N+](CO)(CCC(=O)[O-])CCC(=O)O.[Li+].
What is the InChIKey of lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate?
The InChIKey is LZWGPIRATXWRPI-UHDJGPCESA-N. The full InChI is InChI=1S/C15H27NO5.Li/c1-2-3-4-5-6-7-10-16(13-17,11-8-14(18)19)12-9-15(20)21;/h6-7,17H,2-5,8-13H2,1H3,(H-,18,19,20,21);/q;+1/b7-6+;.
What are the key properties of lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate?
lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate has a molecular weight of 308.32 g/mol, XLogP of -2.49, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate is sourced from PubChem (CID 101279602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).