lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate

C16H21LiO3 — CID 134973705

IUPAClithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate
SMILESCCOC(=O)/C=[C-]/O[C@H](C)c1c(C)cc(C)cc1C.[Li+]
InChIInChI=1S/C16H21O3.Li/c1-6-18-15(17)7-8-19-14(5)16-12(3)9-11(2)10-13(16)4;/h7,9-10,14H,6H2,1-5H3;/q-1;+1/t14-;/m1./s1
InChIKeyAFMCZIKVSVMXNK-PFEQFJNWSA-N
MW268.28 g/mol
LogP0.57
Rot. Bonds5

About lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate

lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate (PubChem CID 134973705) has the molecular formula C16H21LiO3 and a molecular weight of 268.28 g/mol. Its IUPAC name is lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate.

Molecular Properties

Compound Namelithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate
PubChem CID134973705
Molecular FormulaC16H21LiO3
Molecular Weight268.28 g/mol
Exact Mass268.17
IUPAC Namelithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate
SMILESCCOC(=O)/C=[C-]/O[C@H](C)c1c(C)cc(C)cc1C.[Li+]
InChIInChI=1S/C16H21O3.Li/c1-6-18-15(17)7-8-19-14(5)16-12(3)9-11(2)10-13(16)4;/h7,9-10,14H,6H2,1-5H3;/q-1;+1/t14-;/m1./s1
InChIKeyAFMCZIKVSVMXNK-PFEQFJNWSA-N
XLogP0.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
(1S,2R)-1-amino-3-methyl-1-(2,4,6-trimethylphenyl)pentan-2-ol;hydrochloride
CID 171268351
ethyl 2-amino-2-(2-methoxy-4,6-dimethylphenyl)acetate
CID 3904081
ethyl (2E)-2-[(R)-(2,4,6-trimethylphenyl)sulfinyl]iminoacetate
CID 162402165
2-[(E)-4-diethoxyphosphorylbut-3-en-2-yl]-1,3,5-trimethylbenzene
CID 71606180
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
5-methyl-4-(2,4,6-trimethylphenyl)hexan-3-one
CID 83928229
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762
ethyl 3-[2-(2,4,6-trimethylphenyl)propanoyl]cyclopentane-1-carboxylate
CID 57051931
ethyl 2-(2,2-dimethylpropanoylamino)-2-(2,4,6-trimethylphenyl)acetate
CID 72737307
ethyl 2-(propan-2-ylamino)-2-(2,4,6-trimethylphenyl)propanoate
CID 60787163

Frequently Asked Questions

What is the IUPAC name of lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate?
The IUPAC name of lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate (CID 134973705) is lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate.
What is the SMILES notation for lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate?
The canonical SMILES for lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate is CCOC(=O)/C=[C-]/O[C@H](C)c1c(C)cc(C)cc1C.[Li+].
What is the InChIKey of lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate?
The InChIKey is AFMCZIKVSVMXNK-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H21O3.Li/c1-6-18-15(17)7-8-19-14(5)16-12(3)9-11(2)10-13(16)4;/h7,9-10,14H,6H2,1-5H3;/q-1;+1/t14-;/m1./s1.
What are the key properties of lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate?
lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate has a molecular weight of 268.28 g/mol, XLogP of 0.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium ethyl 3-[(1R)-1-(2,4,6-trimethylphenyl)ethoxy]prop-2-enoate is sourced from PubChem (CID 134973705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).