lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane

C12H17Li — CID 22564680

IUPAClithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane
SMILESCC1(C2=[C-]CC=C2)CCCCC1.[Li+]
InChIInChI=1S/C12H17.Li/c1-12(9-5-2-6-10-12)11-7-3-4-8-11;/h3,7H,2,4-6,9-10H2,1H3;/q-1;+1
InChIKeyXGCXRBJLNUMIJR-UHFFFAOYSA-N
MW168.21 g/mol
LogP0.65
Rot. Bonds1

About lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane

lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane (PubChem CID 22564680) has the molecular formula C12H17Li and a molecular weight of 168.21 g/mol. Its IUPAC name is lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane.

Molecular Properties

Compound Namelithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane
PubChem CID22564680
Molecular FormulaC12H17Li
Molecular Weight168.21 g/mol
Exact Mass168.15
IUPAC Namelithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane
SMILESCC1(C2=[C-]CC=C2)CCCCC1.[Li+]
InChIInChI=1S/C12H17.Li/c1-12(9-5-2-6-10-12)11-7-3-4-8-11;/h3,7H,2,4-6,9-10H2,1H3;/q-1;+1
InChIKeyXGCXRBJLNUMIJR-UHFFFAOYSA-N
XLogP0.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane?
The IUPAC name of lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane (CID 22564680) is lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane.
What is the SMILES notation for lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane?
The canonical SMILES for lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane is CC1(C2=[C-]CC=C2)CCCCC1.[Li+].
What is the InChIKey of lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane?
The InChIKey is XGCXRBJLNUMIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17.Li/c1-12(9-5-2-6-10-12)11-7-3-4-8-11;/h3,7H,2,4-6,9-10H2,1H3;/q-1;+1.
What are the key properties of lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane?
lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane has a molecular weight of 168.21 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane is sourced from PubChem (CID 22564680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).