lithium 4-bromobutanoate

C4H6BrLiO2 — CID 23701055

IUPAClithium 4-bromobutanoate
SMILESO=C([O-])CCCBr.[Li+]
InChIInChI=1S/C4H7BrO2.Li/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);/q;+1/p-1
InChIKeyHBKQWVYPYJFCCC-UHFFFAOYSA-M
MW172.93 g/mol
LogP-3.08
Rot. Bonds3

About lithium 4-bromobutanoate

lithium 4-bromobutanoate (PubChem CID 23701055) has the molecular formula C4H6BrLiO2 and a molecular weight of 172.93 g/mol. Its IUPAC name is lithium 4-bromobutanoate.

Molecular Properties

Compound Namelithium 4-bromobutanoate
PubChem CID23701055
Molecular FormulaC4H6BrLiO2
Molecular Weight172.93 g/mol
Exact Mass171.97
IUPAC Namelithium 4-bromobutanoate
SMILESO=C([O-])CCCBr.[Li+]
InChIInChI=1S/C4H7BrO2.Li/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);/q;+1/p-1
InChIKeyHBKQWVYPYJFCCC-UHFFFAOYSA-M
XLogP-3.08
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.93
LogP ≤ 5-3.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromopropanoate
CID 6993466
lithium;hexanedioate;hydron
CID 87066964
cadmium(2+);hexanedioate
CID 19376883
bis(antimony(3+));tris(pentanedioate)
CID 19376891
cadmium(2+);pentanedioate
CID 19376914
magnesium hexanedioate
CID 24074
strontium hexanedioate
CID 134687758
tridecanedioate
CID 6994474
dipotassium;octadecanedioate
CID 141466899
disodium;undecanedioate
CID 15107599
disodium;pentanedioate;hydrochloride
CID 175525255
decanedioate dichloride
CID 21256251

Frequently Asked Questions

What is the IUPAC name of lithium 4-bromobutanoate?
The IUPAC name of lithium 4-bromobutanoate (CID 23701055) is lithium 4-bromobutanoate.
What is the SMILES notation for lithium 4-bromobutanoate?
The canonical SMILES for lithium 4-bromobutanoate is O=C([O-])CCCBr.[Li+].
What is the InChIKey of lithium 4-bromobutanoate?
The InChIKey is HBKQWVYPYJFCCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7BrO2.Li/c5-3-1-2-4(6)7;/h1-3H2,(H,6,7);/q;+1/p-1.
What are the key properties of lithium 4-bromobutanoate?
lithium 4-bromobutanoate has a molecular weight of 172.93 g/mol, XLogP of -3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-bromobutanoate is sourced from PubChem (CID 23701055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).