lithium 3,3-dimethylbut-1-enoxymethylcyclohexane

C13H23LiO — CID 23691251

IUPAClithium 3,3-dimethylbut-1-enoxymethylcyclohexane
SMILESCC(C)(C)/[C-]=C/OCC1CCCCC1.[Li+]
InChIInChI=1S/C13H23O.Li/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;/h10,12H,4-8,11H2,1-3H3;/q-1;+1
InChIKeyBHXKTIUXGZKWEU-UHFFFAOYSA-N
MW202.27 g/mol
LogP0.95
Rot. Bonds3

About lithium 3,3-dimethylbut-1-enoxymethylcyclohexane

lithium 3,3-dimethylbut-1-enoxymethylcyclohexane (PubChem CID 23691251) has the molecular formula C13H23LiO and a molecular weight of 202.27 g/mol. Its IUPAC name is lithium 3,3-dimethylbut-1-enoxymethylcyclohexane.

Molecular Properties

Compound Namelithium 3,3-dimethylbut-1-enoxymethylcyclohexane
PubChem CID23691251
Molecular FormulaC13H23LiO
Molecular Weight202.27 g/mol
Exact Mass202.19
IUPAC Namelithium 3,3-dimethylbut-1-enoxymethylcyclohexane
SMILESCC(C)(C)/[C-]=C/OCC1CCCCC1.[Li+]
InChIInChI=1S/C13H23O.Li/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;/h10,12H,4-8,11H2,1-3H3;/q-1;+1
InChIKeyBHXKTIUXGZKWEU-UHFFFAOYSA-N
XLogP0.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3,3-dimethylbut-1-enoxymethylcyclohexane?
The IUPAC name of lithium 3,3-dimethylbut-1-enoxymethylcyclohexane (CID 23691251) is lithium 3,3-dimethylbut-1-enoxymethylcyclohexane.
What is the SMILES notation for lithium 3,3-dimethylbut-1-enoxymethylcyclohexane?
The canonical SMILES for lithium 3,3-dimethylbut-1-enoxymethylcyclohexane is CC(C)(C)/[C-]=C/OCC1CCCCC1.[Li+].
What is the InChIKey of lithium 3,3-dimethylbut-1-enoxymethylcyclohexane?
The InChIKey is BHXKTIUXGZKWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O.Li/c1-13(2,3)9-10-14-11-12-7-5-4-6-8-12;/h10,12H,4-8,11H2,1-3H3;/q-1;+1.
What are the key properties of lithium 3,3-dimethylbut-1-enoxymethylcyclohexane?
lithium 3,3-dimethylbut-1-enoxymethylcyclohexane has a molecular weight of 202.27 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,3-dimethylbut-1-enoxymethylcyclohexane is sourced from PubChem (CID 23691251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).