lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate

C18H27LiO — CID 101163087

IUPAClithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate
SMILESC/C(=C(/[O-])C(C)(C)C)C(C)(C)c1ccc(C)c(C)c1.[Li+]
InChIInChI=1S/C18H28O.Li/c1-12-9-10-15(11-13(12)2)18(7,8)14(3)16(19)17(4,5)6;/h9-11,19H,1-8H3;/q;+1/p-1/b16-14-;
InChIKeySRBXGFVATLDNJV-ULQCMBKMSA-M
MW266.35 g/mol
LogP1.27
Rot. Bonds2

About lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate

lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate (PubChem CID 101163087) has the molecular formula C18H27LiO and a molecular weight of 266.35 g/mol. Its IUPAC name is lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate.

Molecular Properties

Compound Namelithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate
PubChem CID101163087
Molecular FormulaC18H27LiO
Molecular Weight266.35 g/mol
Exact Mass266.22
IUPAC Namelithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate
SMILESC/C(=C(/[O-])C(C)(C)C)C(C)(C)c1ccc(C)c(C)c1.[Li+]
InChIInChI=1S/C18H28O.Li/c1-12-9-10-15(11-13(12)2)18(7,8)14(3)16(19)17(4,5)6;/h9-11,19H,1-8H3;/q;+1/p-1/b16-14-;
InChIKeySRBXGFVATLDNJV-ULQCMBKMSA-M
XLogP1.27
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 51.27
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 (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate?
The IUPAC name of lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate (CID 101163087) is lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate.
What is the SMILES notation for lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate?
The canonical SMILES for lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate is C/C(=C(/[O-])C(C)(C)C)C(C)(C)c1ccc(C)c(C)c1.[Li+].
What is the InChIKey of lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate?
The InChIKey is SRBXGFVATLDNJV-ULQCMBKMSA-M. The full InChI is InChI=1S/C18H28O.Li/c1-12-9-10-15(11-13(12)2)18(7,8)14(3)16(19)17(4,5)6;/h9-11,19H,1-8H3;/q;+1/p-1/b16-14-;.
What are the key properties of lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate?
lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate has a molecular weight of 266.35 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (Z)-5-(3,4-dimethylphenyl)-2,2,4,5-tetramethylhex-3-en-3-olate is sourced from PubChem (CID 101163087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).