lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate

C17H31LiNO5+ — CID 101281872

IUPAClithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
SMILESC=CCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Li+]
InChIInChI=1S/C17H31NO5.Li/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h4,14-15,19H,1,5-13H2,2-3H3,(H-,20,21,22,23);/q;+1
InChIKeyCBOIQSNMLKAIRY-UHFFFAOYSA-N
MW336.38 g/mol
LogP-2.00
Rot. Bonds14

About lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate

lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate (PubChem CID 101281872) has the molecular formula C17H31LiNO5+ and a molecular weight of 336.38 g/mol. Its IUPAC name is lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate.

Molecular Properties

Compound Namelithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
PubChem CID101281872
Molecular FormulaC17H31LiNO5+
Molecular Weight336.38 g/mol
Exact Mass336.24
IUPAC Namelithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
SMILESC=CCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Li+]
InChIInChI=1S/C17H31NO5.Li/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h4,14-15,19H,1,5-13H2,2-3H3,(H-,20,21,22,23);/q;+1
InChIKeyCBOIQSNMLKAIRY-UHFFFAOYSA-N
XLogP-2.00
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
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

3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
CID 101279524
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
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)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
(2R)-2-methylnon-8-enoic acid
CID 129385535
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287

Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate?
The IUPAC name of lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate (CID 101281872) is lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate.
What is the SMILES notation for lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate?
The canonical SMILES for lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate is C=CCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Li+].
What is the InChIKey of lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate?
The InChIKey is CBOIQSNMLKAIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5.Li/c1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h4,14-15,19H,1,5-13H2,2-3H3,(H-,20,21,22,23);/q;+1.
What are the key properties of lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate?
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate has a molecular weight of 336.38 g/mol, XLogP of -2.00, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate is sourced from PubChem (CID 101281872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).