lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate

C14H25LiO2 — CID 23683108

IUPAClithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate
SMILESCC(C)C(OC([O-])=C1CCCCC1)C(C)C.[Li+]
InChIInChI=1S/C14H26O2.Li/c1-10(2)13(11(3)4)16-14(15)12-8-6-5-7-9-12;/h10-11,13,15H,5-9H2,1-4H3;/q;+1/p-1
InChIKeyXYFXTACRVBBGGV-UHFFFAOYSA-M
MW232.29 g/mol
LogP0.22
Rot. Bonds4

About lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate

lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate (PubChem CID 23683108) has the molecular formula C14H25LiO2 and a molecular weight of 232.29 g/mol. Its IUPAC name is lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate.

Molecular Properties

Compound Namelithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate
PubChem CID23683108
Molecular FormulaC14H25LiO2
Molecular Weight232.29 g/mol
Exact Mass232.20
IUPAC Namelithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate
SMILESCC(C)C(OC([O-])=C1CCCCC1)C(C)C.[Li+]
InChIInChI=1S/C14H26O2.Li/c1-10(2)13(11(3)4)16-14(15)12-8-6-5-7-9-12;/h10-11,13,15H,5-9H2,1-4H3;/q;+1/p-1
InChIKeyXYFXTACRVBBGGV-UHFFFAOYSA-M
XLogP0.22
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate?
The IUPAC name of lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate (CID 23683108) is lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate.
What is the SMILES notation for lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate?
The canonical SMILES for lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate is CC(C)C(OC([O-])=C1CCCCC1)C(C)C.[Li+].
What is the InChIKey of lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate?
The InChIKey is XYFXTACRVBBGGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O2.Li/c1-10(2)13(11(3)4)16-14(15)12-8-6-5-7-9-12;/h10-11,13,15H,5-9H2,1-4H3;/q;+1/p-1.
What are the key properties of lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate?
lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate has a molecular weight of 232.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate is sourced from PubChem (CID 23683108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).