lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate

C24H31LiO — CID 23674791

IUPAClithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate
SMILESCc1cc(C)c(C(=C([O-])C(C)(C)C)c2c(C)cc(C)cc2C)c(C)c1.[Li+]
InChIInChI=1S/C24H32O.Li/c1-14-10-16(3)20(17(4)11-14)22(23(25)24(7,8)9)21-18(5)12-15(2)13-19(21)6;/h10-13,25H,1-9H3;/q;+1/p-1
InChIKeyYPMANQDOLMOMQO-UHFFFAOYSA-M
MW342.45 g/mol
LogP2.71
Rot. Bonds2

About lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate

lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate (PubChem CID 23674791) has the molecular formula C24H31LiO and a molecular weight of 342.45 g/mol. Its IUPAC name is lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate.

Molecular Properties

Compound Namelithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate
PubChem CID23674791
Molecular FormulaC24H31LiO
Molecular Weight342.45 g/mol
Exact Mass342.25
IUPAC Namelithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate
SMILESCc1cc(C)c(C(=C([O-])C(C)(C)C)c2c(C)cc(C)cc2C)c(C)c1.[Li+]
InChIInChI=1S/C24H32O.Li/c1-14-10-16(3)20(17(4)11-14)22(23(25)24(7,8)9)21-18(5)12-15(2)13-19(21)6;/h10-13,25H,1-9H3;/q;+1/p-1
InChIKeyYPMANQDOLMOMQO-UHFFFAOYSA-M
XLogP2.71
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate?
The IUPAC name of lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate (CID 23674791) is lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate.
What is the SMILES notation for lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate?
The canonical SMILES for lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate is Cc1cc(C)c(C(=C([O-])C(C)(C)C)c2c(C)cc(C)cc2C)c(C)c1.[Li+].
What is the InChIKey of lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate?
The InChIKey is YPMANQDOLMOMQO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32O.Li/c1-14-10-16(3)20(17(4)11-14)22(23(25)24(7,8)9)21-18(5)12-15(2)13-19(21)6;/h10-13,25H,1-9H3;/q;+1/p-1.
What are the key properties of lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate?
lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate has a molecular weight of 342.45 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,3-dimethyl-1,1-bis(2,4,6-trimethylphenyl)but-1-en-2-olate is sourced from PubChem (CID 23674791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).