lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate

C7H9LiO3 — CID 23698905

IUPAClithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
SMILESC=C/C([O-])=C/C(=O)OCC.[Li+]
InChIInChI=1S/C7H10O3.Li/c1-3-6(8)5-7(9)10-4-2;/h3,5,8H,1,4H2,2H3;/q;+1/p-1/b6-5-;
InChIKeyCJJCWSUIDFFYNQ-YSMBQZINSA-M
MW148.09 g/mol
LogP-3.02
Rot. Bonds3

About lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate

lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate (PubChem CID 23698905) has the molecular formula C7H9LiO3 and a molecular weight of 148.09 g/mol. Its IUPAC name is lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate.

Molecular Properties

Compound Namelithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
PubChem CID23698905
Molecular FormulaC7H9LiO3
Molecular Weight148.09 g/mol
Exact Mass148.07
IUPAC Namelithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
SMILESC=C/C([O-])=C/C(=O)OCC.[Li+]
InChIInChI=1S/C7H10O3.Li/c1-3-6(8)5-7(9)10-4-2;/h3,5,8H,1,4H2,2H3;/q;+1/p-1/b6-5-;
InChIKeyCJJCWSUIDFFYNQ-YSMBQZINSA-M
XLogP-3.02
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.09
LogP ≤ 5-3.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate
CID 23698904
1,3-diethoxy-3-oxoprop-1-en-1-olate;methane
CID 158133610
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydrochloride
CID 87359594
ethyl prop-2-enoate;hydroiodide
CID 159738872
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl prop-2-enoate;methanesulfonic acid
CID 159762482
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
2-ethoxyprop-2-enoic acid;ethyl prop-2-enoate
CID 174581308

Frequently Asked Questions

What is the IUPAC name of lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate?
The IUPAC name of lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate (CID 23698905) is lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate.
What is the SMILES notation for lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate?
The canonical SMILES for lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate is C=C/C([O-])=C/C(=O)OCC.[Li+].
What is the InChIKey of lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate?
The InChIKey is CJJCWSUIDFFYNQ-YSMBQZINSA-M. The full InChI is InChI=1S/C7H10O3.Li/c1-3-6(8)5-7(9)10-4-2;/h3,5,8H,1,4H2,2H3;/q;+1/p-1/b6-5-;.
What are the key properties of lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate?
lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate has a molecular weight of 148.09 g/mol, XLogP of -3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3Z)-5-ethoxy-5-oxopenta-1,3-dien-3-olate is sourced from PubChem (CID 23698905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).