lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate

C8H9LiO4 — CID 102191831

IUPAClithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
SMILESC#CC/C(C(=O)OC)=C(/[O-])OC.[Li+]
InChIInChI=1S/C8H10O4.Li/c1-4-5-6(7(9)11-2)8(10)12-3;/h1,9H,5H2,2-3H3;/q;+1/p-1/b7-6+;
InChIKeyNGGNSBCHHHEUFI-UHDJGPCESA-M
MW176.10 g/mol
LogP-3.60
Rot. Bonds3

About lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate

lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate (PubChem CID 102191831) has the molecular formula C8H9LiO4 and a molecular weight of 176.10 g/mol. Its IUPAC name is lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate.

Molecular Properties

Compound Namelithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
PubChem CID102191831
Molecular FormulaC8H9LiO4
Molecular Weight176.10 g/mol
Exact Mass176.07
IUPAC Namelithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate
SMILESC#CC/C(C(=O)OC)=C(/[O-])OC.[Li+]
InChIInChI=1S/C8H10O4.Li/c1-4-5-6(7(9)11-2)8(10)12-3;/h1,9H,5H2,2-3H3;/q;+1/p-1/b7-6+;
InChIKeyNGGNSBCHHHEUFI-UHDJGPCESA-M
XLogP-3.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.10
LogP ≤ 5-3.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The IUPAC name of lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate (CID 102191831) is lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate.
What is the SMILES notation for lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The canonical SMILES for lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate is C#CC/C(C(=O)OC)=C(/[O-])OC.[Li+].
What is the InChIKey of lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
The InChIKey is NGGNSBCHHHEUFI-UHDJGPCESA-M. The full InChI is InChI=1S/C8H10O4.Li/c1-4-5-6(7(9)11-2)8(10)12-3;/h1,9H,5H2,2-3H3;/q;+1/p-1/b7-6+;.
What are the key properties of lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate?
lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate has a molecular weight of 176.10 g/mol, XLogP of -3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-1-methoxy-2-methoxycarbonylpent-1-en-4-yn-1-olate is sourced from PubChem (CID 102191831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).