lithium cyclohexylidene(pentan-3-yloxy)methanolate

C12H21LiO2 — CID 23678143

IUPAClithium cyclohexylidene(pentan-3-yloxy)methanolate
SMILESCCC(CC)OC([O-])=C1CCCCC1.[Li+]
InChIInChI=1S/C12H22O2.Li/c1-3-11(4-2)14-12(13)10-8-6-5-7-9-10;/h11,13H,3-9H2,1-2H3;/q;+1/p-1
InChIKeyBUYOLSVKBZUKJS-UHFFFAOYSA-M
MW204.24 g/mol
LogP-0.27
Rot. Bonds4

About lithium cyclohexylidene(pentan-3-yloxy)methanolate

lithium cyclohexylidene(pentan-3-yloxy)methanolate (PubChem CID 23678143) has the molecular formula C12H21LiO2 and a molecular weight of 204.24 g/mol. Its IUPAC name is lithium cyclohexylidene(pentan-3-yloxy)methanolate.

Molecular Properties

Compound Namelithium cyclohexylidene(pentan-3-yloxy)methanolate
PubChem CID23678143
Molecular FormulaC12H21LiO2
Molecular Weight204.24 g/mol
Exact Mass204.17
IUPAC Namelithium cyclohexylidene(pentan-3-yloxy)methanolate
SMILESCCC(CC)OC([O-])=C1CCCCC1.[Li+]
InChIInChI=1S/C12H22O2.Li/c1-3-11(4-2)14-12(13)10-8-6-5-7-9-10;/h11,13H,3-9H2,1-2H3;/q;+1/p-1
InChIKeyBUYOLSVKBZUKJS-UHFFFAOYSA-M
XLogP-0.27
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 5-0.27
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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Related Compounds

Diethoxymethylidenecyclohexane
CID 13085507
Lithium cyclohexylidene(methoxy)methanolate
CID 23666053
lithium (Z)-cyclohexylidene(methoxy)methanolate
CID 134831327
Cyclohexylidene(ethoxy)methanol
CID 14223206
Cyclohexylidene(pentan-3-yloxy)methanol
CID 15260092
Cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanol
CID 15417724
Lithium cyclohexylidene(ethoxy)methanolate
CID 23666719
Lithium cyclohexylidene(2,4-dimethylpentan-3-yloxy)methanolate
CID 23683108
Lithium cyclohexylidene-[(2-methylpropan-2-yl)oxy]methanolate
CID 101022876
(Cyclohexylidene(isopropoxy)methoxy)trimethylsilane
CID 131849091

Frequently Asked Questions

What is the IUPAC name of lithium cyclohexylidene(pentan-3-yloxy)methanolate?
The IUPAC name of lithium cyclohexylidene(pentan-3-yloxy)methanolate (CID 23678143) is lithium cyclohexylidene(pentan-3-yloxy)methanolate.
What is the SMILES notation for lithium cyclohexylidene(pentan-3-yloxy)methanolate?
The canonical SMILES for lithium cyclohexylidene(pentan-3-yloxy)methanolate is CCC(CC)OC([O-])=C1CCCCC1.[Li+].
What is the InChIKey of lithium cyclohexylidene(pentan-3-yloxy)methanolate?
The InChIKey is BUYOLSVKBZUKJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O2.Li/c1-3-11(4-2)14-12(13)10-8-6-5-7-9-10;/h11,13H,3-9H2,1-2H3;/q;+1/p-1.
What are the key properties of lithium cyclohexylidene(pentan-3-yloxy)methanolate?
lithium cyclohexylidene(pentan-3-yloxy)methanolate has a molecular weight of 204.24 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium cyclohexylidene(pentan-3-yloxy)methanolate is sourced from PubChem (CID 23678143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).