lithium;butane;hexanoic acid

C10H21LiO2 — CID 175606881

IUPAClithium;butane;hexanoic acid
SMILESCCCC.[CH2-]CCCCC(=O)O.[Li+]
InChIInChI=1S/C6H11O2.C4H10.Li/c1-2-3-4-5-6(7)8;1-3-4-2;/h1-5H2,(H,7,8);3-4H2,1-2H3;/q-1;;+1
InChIKeyXFILCNZVYMFPCY-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.28
Rot. Bonds5

About lithium;butane;hexanoic acid

lithium;butane;hexanoic acid (PubChem CID 175606881) has the molecular formula C10H21LiO2 and a molecular weight of 180.22 g/mol. Its IUPAC name is lithium;butane;hexanoic acid.

Molecular Properties

Compound Namelithium;butane;hexanoic acid
PubChem CID175606881
Molecular FormulaC10H21LiO2
Molecular Weight180.22 g/mol
Exact Mass180.17
IUPAC Namelithium;butane;hexanoic acid
SMILESCCCC.[CH2-]CCCCC(=O)O.[Li+]
InChIInChI=1S/C6H11O2.C4H10.Li/c1-2-3-4-5-6(7)8;1-3-4-2;/h1-5H2,(H,7,8);3-4H2,1-2H3;/q-1;;+1
InChIKeyXFILCNZVYMFPCY-UHFFFAOYSA-N
XLogP0.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tridecanoic acid
CID 176730497
lithium;octanoic acid;propane
CID 157175729
butane;hexanoic acid
CID 87467677
butane;dodecanoic acid;silver
CID 158125480
butane;bis(dodecanoic acid)
CID 173065671
ethane;hexanoic acid;iron
CID 174605607
dodecanoic acid
CID 158187269
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
sodium;butane;butanedioic acid
CID 175010871
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504

Frequently Asked Questions

What is the IUPAC name of lithium;butane;hexanoic acid?
The IUPAC name of lithium;butane;hexanoic acid (CID 175606881) is lithium;butane;hexanoic acid.
What is the SMILES notation for lithium;butane;hexanoic acid?
The canonical SMILES for lithium;butane;hexanoic acid is CCCC.[CH2-]CCCCC(=O)O.[Li+].
What is the InChIKey of lithium;butane;hexanoic acid?
The InChIKey is XFILCNZVYMFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2.C4H10.Li/c1-2-3-4-5-6(7)8;1-3-4-2;/h1-5H2,(H,7,8);3-4H2,1-2H3;/q-1;;+1.
What are the key properties of lithium;butane;hexanoic acid?
lithium;butane;hexanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;butane;hexanoic acid is sourced from PubChem (CID 175606881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).