lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane

C13H21LiO2 — CID 135050662

IUPAClithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
SMILES[CH2-]CC1OC2C3CCC(C)(C2O1)C3(C)C.[Li+]
InChIInChI=1S/C13H21O2.Li/c1-5-9-14-10-8-6-7-13(4,11(10)15-9)12(8,2)3;/h8-11H,1,5-7H2,2-4H3;/q-1;+1
InChIKeyFGVXDMHZKOQCFE-UHFFFAOYSA-N
MW216.25 g/mol
LogP-0.22
Rot. Bonds1

About lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane

lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane (PubChem CID 135050662) has the molecular formula C13H21LiO2 and a molecular weight of 216.25 g/mol. Its IUPAC name is lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Namelithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
PubChem CID135050662
Molecular FormulaC13H21LiO2
Molecular Weight216.25 g/mol
Exact Mass216.17
IUPAC Namelithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane
SMILES[CH2-]CC1OC2C3CCC(C)(C2O1)C3(C)C.[Li+]
InChIInChI=1S/C13H21O2.Li/c1-5-9-14-10-8-6-7-13(4,11(10)15-9)12(8,2)3;/h8-11H,1,5-7H2,2-4H3;/q-1;+1
InChIKeyFGVXDMHZKOQCFE-UHFFFAOYSA-N
XLogP-0.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
The IUPAC name of lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane (CID 135050662) is lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane is [CH2-]CC1OC2C3CCC(C)(C2O1)C3(C)C.[Li+].
What is the InChIKey of lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
The InChIKey is FGVXDMHZKOQCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21O2.Li/c1-5-9-14-10-8-6-7-13(4,11(10)15-9)12(8,2)3;/h8-11H,1,5-7H2,2-4H3;/q-1;+1.
What are the key properties of lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane?
lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane has a molecular weight of 216.25 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-ethyl-1,10,10-trimethyl-3,5-dioxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 135050662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).