lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate

C14H23LiO — CID 134889537

IUPAClithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate
SMILESCCCC/C([O-])=C1\C(C)=CCCC1(C)C.[Li+]
InChIInChI=1S/C14H24O.Li/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4;/h8,15H,5-7,9-10H2,1-4H3;/q;+1/p-1/b13-12-;
InChIKeyHMPJJFOQVWBZEF-USGGBSEESA-M
MW214.28 g/mol
LogP0.56
Rot. Bonds3

About lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate

lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate (PubChem CID 134889537) has the molecular formula C14H23LiO and a molecular weight of 214.28 g/mol. Its IUPAC name is lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate.

Molecular Properties

Compound Namelithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate
PubChem CID134889537
Molecular FormulaC14H23LiO
Molecular Weight214.28 g/mol
Exact Mass214.19
IUPAC Namelithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate
SMILESCCCC/C([O-])=C1\C(C)=CCCC1(C)C.[Li+]
InChIInChI=1S/C14H24O.Li/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4;/h8,15H,5-7,9-10H2,1-4H3;/q;+1/p-1/b13-12-;
InChIKeyHMPJJFOQVWBZEF-USGGBSEESA-M
XLogP0.56
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate with MolForge

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Related Compounds

2,6-Di-t-butyl,4-methylcresol
CID 67047598
magnesium;(1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate;chloride
CID 14163988
lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-3-en-1-olate
CID 23686260
2,2-Di-t-butyl-p-cresol
CID 69861713
2,6-Dibutyl-6-methylcyclohexa-1,3-dien-1-ol
CID 70529606
(6Z)-1,5,5-trimethyl-6-[(Z)-3-pentoxybut-2-enylidene]cyclohexene
CID 88829821
1,5,5-Trimethyl-6-(3-pentoxybut-2-enylidene)cyclohexene
CID 88829822
4-(2-Methylbutan-2-yl)cyclohexa-1,3-dien-1-ol
CID 89153813
4-Methoxy-1,5-dimethyl-5-propan-2-ylcyclohexa-1,3-diene
CID 89284119
6-Tert-butyl-2,4-dimethylcyclohexa-1,3-dien-1-ol
CID 89383782
2,6-Ditert-butyl-4-methylcyclohexa-1,3-dien-1-ol
CID 89652707
1-[(Z,4E)-4-(2,6,6-trimethylcyclohex-2-en-1-ylidene)but-2-en-2-yl]oxyethylidenevanadium
CID 142005726

Frequently Asked Questions

What is the IUPAC name of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate?
The IUPAC name of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate (CID 134889537) is lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate.
What is the SMILES notation for lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate?
The canonical SMILES for lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate is CCCC/C([O-])=C1\C(C)=CCCC1(C)C.[Li+].
What is the InChIKey of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate?
The InChIKey is HMPJJFOQVWBZEF-USGGBSEESA-M. The full InChI is InChI=1S/C14H24O.Li/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4;/h8,15H,5-7,9-10H2,1-4H3;/q;+1/p-1/b13-12-;.
What are the key properties of lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate?
lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate has a molecular weight of 214.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (1E)-1-(2,6,6-trimethylcyclohex-2-en-1-ylidene)pentan-1-olate is sourced from PubChem (CID 134889537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).