lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate

C5H7LiO4 — CID 102298729

IUPAClithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C=C(\[O-])OC.[Li+]
InChIInChI=1S/C5H8O4.Li/c1-8-4(6)3-5(7)9-2;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyGNJZXFMDRHAMOM-BJILWQEISA-M
MW138.05 g/mol
LogP-3.99
Rot. Bonds2

About lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate

lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate (PubChem CID 102298729) has the molecular formula C5H7LiO4 and a molecular weight of 138.05 g/mol. Its IUPAC name is lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namelithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
PubChem CID102298729
Molecular FormulaC5H7LiO4
Molecular Weight138.05 g/mol
Exact Mass138.05
IUPAC Namelithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C=C(\[O-])OC.[Li+]
InChIInChI=1S/C5H8O4.Li/c1-8-4(6)3-5(7)9-2;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;
InChIKeyGNJZXFMDRHAMOM-BJILWQEISA-M
XLogP-3.99
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.05
LogP ≤ 5-3.99
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'}

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Related Compounds

methyl (E)-3-hydroxy-3-methoxyprop-2-enoate
CID 5375963
(E)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 6261095
CID 13024898
CID 13024898
Methyl 3-dimethoxyacrylate
CID 15660510
(E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 21626076
sodium (Z)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 23665223
Dimethylsodiomalonate
CID 23678653
lithium (Z)-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 23721171
(E)-methyl 3-fluoro-3-methoxyacrylate
CID 13033422
Methyl 3-fluoro-3-methoxyprop-2-enoate
CID 71410780
Ethyl 3,3-dimethoxyprop-2-enoate
CID 91706486
(Z)-1,3-diethoxy-3-oxoprop-1-en-1-olate
CID 13024899

Frequently Asked Questions

What is the IUPAC name of lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The IUPAC name of lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate (CID 102298729) is lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate.
What is the SMILES notation for lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The canonical SMILES for lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate is COC(=O)/C=C(\[O-])OC.[Li+].
What is the InChIKey of lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
The InChIKey is GNJZXFMDRHAMOM-BJILWQEISA-M. The full InChI is InChI=1S/C5H8O4.Li/c1-8-4(6)3-5(7)9-2;/h3,6H,1-2H3;/q;+1/p-1/b4-3+;.
What are the key properties of lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate?
lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate has a molecular weight of 138.05 g/mol, XLogP of -3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-1,3-dimethoxy-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 102298729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).