lithium 5-morpholin-4-ylpent-2-ynoate

C9H12LiNO3 — CID 171408557

IUPAClithium 5-morpholin-4-ylpent-2-ynoate
SMILESO=C([O-])C#CCCN1CCOCC1.[Li+]
InChIInChI=1S/C9H13NO3.Li/c11-9(12)3-1-2-4-10-5-7-13-8-6-10;/h2,4-8H2,(H,11,12);/q;+1/p-1
InChIKeyGWNPRRFJTVXMNJ-UHFFFAOYSA-M
MW189.14 g/mol
LogP-4.53
Rot. Bonds2

About lithium 5-morpholin-4-ylpent-2-ynoate

lithium 5-morpholin-4-ylpent-2-ynoate (PubChem CID 171408557) has the molecular formula C9H12LiNO3 and a molecular weight of 189.14 g/mol. Its IUPAC name is lithium 5-morpholin-4-ylpent-2-ynoate.

Molecular Properties

Compound Namelithium 5-morpholin-4-ylpent-2-ynoate
PubChem CID171408557
Molecular FormulaC9H12LiNO3
Molecular Weight189.14 g/mol
Exact Mass189.10
IUPAC Namelithium 5-morpholin-4-ylpent-2-ynoate
SMILESO=C([O-])C#CCCN1CCOCC1.[Li+]
InChIInChI=1S/C9H13NO3.Li/c11-9(12)3-1-2-4-10-5-7-13-8-6-10;/h2,4-8H2,(H,11,12);/q;+1/p-1
InChIKeyGWNPRRFJTVXMNJ-UHFFFAOYSA-M
XLogP-4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-4.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 5-morpholin-4-ylpent-2-ynoate?
The IUPAC name of lithium 5-morpholin-4-ylpent-2-ynoate (CID 171408557) is lithium 5-morpholin-4-ylpent-2-ynoate.
What is the SMILES notation for lithium 5-morpholin-4-ylpent-2-ynoate?
The canonical SMILES for lithium 5-morpholin-4-ylpent-2-ynoate is O=C([O-])C#CCCN1CCOCC1.[Li+].
What is the InChIKey of lithium 5-morpholin-4-ylpent-2-ynoate?
The InChIKey is GWNPRRFJTVXMNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO3.Li/c11-9(12)3-1-2-4-10-5-7-13-8-6-10;/h2,4-8H2,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 5-morpholin-4-ylpent-2-ynoate?
lithium 5-morpholin-4-ylpent-2-ynoate has a molecular weight of 189.14 g/mol, XLogP of -4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 5-morpholin-4-ylpent-2-ynoate is sourced from PubChem (CID 171408557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).