4-bromopentanoate

C5H8BrO2- — CID 19430630

IUPAC4-bromopentanoate
SMILESCC(Br)CCC(=O)[O-]
InChIInChI=1S/C5H9BrO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/p-1
InChIKeyXILQGXZARXHSEI-UHFFFAOYSA-M
MW180.02 g/mol
LogP0.30
Rot. Bonds3

About 4-bromopentanoate

4-bromopentanoate (PubChem CID 19430630) has the molecular formula C5H8BrO2- and a molecular weight of 180.02 g/mol. Its IUPAC name is 4-bromopentanoate.

Molecular Properties

Compound Name4-bromopentanoate
PubChem CID19430630
Molecular FormulaC5H8BrO2-
Molecular Weight180.02 g/mol
Exact Mass178.97
IUPAC Name4-bromopentanoate
SMILESCC(Br)CCC(=O)[O-]
InChIInChI=1S/C5H9BrO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/p-1
InChIKeyXILQGXZARXHSEI-UHFFFAOYSA-M
XLogP0.30
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.02
LogP ≤ 50.30
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

copper(1+);4-methylpentanoate
CID 159345928
2-bromopentanedioate
CID 18539512
potassium 4-chloropentanoate
CID 162525089
(4S,5R)-4-azaniumyl-5-fluorohexanoate
CID 71717308
tetrakis(4-ethylhexanoate);tin(4+)
CID 161046368
(5R)-5-hydroxyhexanoate
CID 7131042
sodium 5-methylhexanoate
CID 58914873
4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 131740557
tris(6-methylheptanoate);terbium(3+)
CID 175061376
mercury(1+);6-methylheptanoate
CID 175025687
6-bromoheptanoic acid
CID 18767531
6-methylheptanoate;rubidium(1+)
CID 88757744

Frequently Asked Questions

What is the IUPAC name of 4-bromopentanoate?
The IUPAC name of 4-bromopentanoate (CID 19430630) is 4-bromopentanoate.
What is the SMILES notation for 4-bromopentanoate?
The canonical SMILES for 4-bromopentanoate is CC(Br)CCC(=O)[O-].
What is the InChIKey of 4-bromopentanoate?
The InChIKey is XILQGXZARXHSEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9BrO2/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)/p-1.
What are the key properties of 4-bromopentanoate?
4-bromopentanoate has a molecular weight of 180.02 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopentanoate is sourced from PubChem (CID 19430630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).