2-bromobutyl 2-hydroxy-2-methylbutanoate

C9H17BrO3 — CID 164663861

IUPAC2-bromobutyl 2-hydroxy-2-methylbutanoate
SMILESCCC(Br)COC(=O)C(C)(O)CC
InChIInChI=1S/C9H17BrO3/c1-4-7(10)6-13-8(11)9(3,12)5-2/h7,12H,4-6H2,1-3H3
InChIKeyYJHDBNDNGAASEG-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.86
Rot. Bonds5

About 2-bromobutyl 2-hydroxy-2-methylbutanoate

2-bromobutyl 2-hydroxy-2-methylbutanoate (PubChem CID 164663861) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-bromobutyl 2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name2-bromobutyl 2-hydroxy-2-methylbutanoate
PubChem CID164663861
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name2-bromobutyl 2-hydroxy-2-methylbutanoate
SMILESCCC(Br)COC(=O)C(C)(O)CC
InChIInChI=1S/C9H17BrO3/c1-4-7(10)6-13-8(11)9(3,12)5-2/h7,12H,4-6H2,1-3H3
InChIKeyYJHDBNDNGAASEG-UHFFFAOYSA-N
XLogP1.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-bromobutyl] acetate
CID 12597024
[(2R)-2-bromobutyl] acetate
CID 91998808
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-bromobutyl 2-propoxyacetate
CID 164663854
2-bromobutyl oxetane-3-carboxylate
CID 165447551
[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
CID 10875917
1-oxopropan-2-yl 2-hydroxy-2-methylbutanoate
CID 163983803
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
2-hydroxypropyl 2-hydroxy-2,3-dimethylpentanoate
CID 90020250
(2R)-3-bromo-2-hydroxy-2-methylpropanamide
CID 88906751
2-methylpropyl 2,2-diethylbutanoate
CID 139972882
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213

Frequently Asked Questions

What is the IUPAC name of 2-bromobutyl 2-hydroxy-2-methylbutanoate?
The IUPAC name of 2-bromobutyl 2-hydroxy-2-methylbutanoate (CID 164663861) is 2-bromobutyl 2-hydroxy-2-methylbutanoate.
What is the SMILES notation for 2-bromobutyl 2-hydroxy-2-methylbutanoate?
The canonical SMILES for 2-bromobutyl 2-hydroxy-2-methylbutanoate is CCC(Br)COC(=O)C(C)(O)CC.
What is the InChIKey of 2-bromobutyl 2-hydroxy-2-methylbutanoate?
The InChIKey is YJHDBNDNGAASEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-4-7(10)6-13-8(11)9(3,12)5-2/h7,12H,4-6H2,1-3H3.
What are the key properties of 2-bromobutyl 2-hydroxy-2-methylbutanoate?
2-bromobutyl 2-hydroxy-2-methylbutanoate has a molecular weight of 253.14 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobutyl 2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 164663861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).