pentyl 2-bromo-2-hydroxypropanoate

C8H15BrO3 — CID 175587933

IUPACpentyl 2-bromo-2-hydroxypropanoate
SMILESCCCCCOC(=O)C(C)(O)Br
InChIInChI=1S/C8H15BrO3/c1-3-4-5-6-12-7(10)8(2,9)11/h11H,3-6H2,1-2H3
InChIKeyYOGAGZOIUXFCCF-UHFFFAOYSA-N
MW239.11 g/mol
LogP1.82
Rot. Bonds5

About pentyl 2-bromo-2-hydroxypropanoate

pentyl 2-bromo-2-hydroxypropanoate (PubChem CID 175587933) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is pentyl 2-bromo-2-hydroxypropanoate.

Molecular Properties

Compound Namepentyl 2-bromo-2-hydroxypropanoate
PubChem CID175587933
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Namepentyl 2-bromo-2-hydroxypropanoate
SMILESCCCCCOC(=O)C(C)(O)Br
InChIInChI=1S/C8H15BrO3/c1-3-4-5-6-12-7(10)8(2,9)11/h11H,3-6H2,1-2H3
InChIKeyYOGAGZOIUXFCCF-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
CID 175569451
CID 175569451
dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620

Frequently Asked Questions

What is the IUPAC name of pentyl 2-bromo-2-hydroxypropanoate?
The IUPAC name of pentyl 2-bromo-2-hydroxypropanoate (CID 175587933) is pentyl 2-bromo-2-hydroxypropanoate.
What is the SMILES notation for pentyl 2-bromo-2-hydroxypropanoate?
The canonical SMILES for pentyl 2-bromo-2-hydroxypropanoate is CCCCCOC(=O)C(C)(O)Br.
What is the InChIKey of pentyl 2-bromo-2-hydroxypropanoate?
The InChIKey is YOGAGZOIUXFCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-3-4-5-6-12-7(10)8(2,9)11/h11H,3-6H2,1-2H3.
What are the key properties of pentyl 2-bromo-2-hydroxypropanoate?
pentyl 2-bromo-2-hydroxypropanoate has a molecular weight of 239.11 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-bromo-2-hydroxypropanoate is sourced from PubChem (CID 175587933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).