2-methylpropyl 2-bromo-3-methylbutanoate

C9H17BrO2 — CID 139689858

IUPAC2-methylpropyl 2-bromo-3-methylbutanoate
SMILESCC(C)COC(=O)C(Br)C(C)C
InChIInChI=1S/C9H17BrO2/c1-6(2)5-12-9(11)8(10)7(3)4/h6-8H,5H2,1-4H3
InChIKeyNXSDWJDJQNGMIO-UHFFFAOYSA-N
MW237.14 g/mol
LogP2.61
Rot. Bonds4

About 2-methylpropyl 2-bromo-3-methylbutanoate

2-methylpropyl 2-bromo-3-methylbutanoate (PubChem CID 139689858) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is 2-methylpropyl 2-bromo-3-methylbutanoate.

Molecular Properties

Compound Name2-methylpropyl 2-bromo-3-methylbutanoate
PubChem CID139689858
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name2-methylpropyl 2-bromo-3-methylbutanoate
SMILESCC(C)COC(=O)C(Br)C(C)C
InChIInChI=1S/C9H17BrO2/c1-6(2)5-12-9(11)8(10)7(3)4/h6-8H,5H2,1-4H3
InChIKeyNXSDWJDJQNGMIO-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.61
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

fluoro 2-bromo-3-methylbutanoate
CID 143459700
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
CID 136863386
CID 136863386
2-methylpropyl acetate;hydrate
CID 86585368
2-methylpropyl 2,3-dihydroxypropanoate
CID 87068517
2-methylpropyl dibromoarsanylformate
CID 87971467
2-methylpropyl 4-oxo-2,3-di(propan-2-yl)hexanoate
CID 142729927
2-methylpropyl 2-cyanopropanoate
CID 53424522
[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate
CID 88596961
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl dipropan-2-yl methanetricarboxylate
CID 14383844
hydroxy 2-methylpropyl carbonate
CID 140981524

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-bromo-3-methylbutanoate?
The IUPAC name of 2-methylpropyl 2-bromo-3-methylbutanoate (CID 139689858) is 2-methylpropyl 2-bromo-3-methylbutanoate.
What is the SMILES notation for 2-methylpropyl 2-bromo-3-methylbutanoate?
The canonical SMILES for 2-methylpropyl 2-bromo-3-methylbutanoate is CC(C)COC(=O)C(Br)C(C)C.
What is the InChIKey of 2-methylpropyl 2-bromo-3-methylbutanoate?
The InChIKey is NXSDWJDJQNGMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-6(2)5-12-9(11)8(10)7(3)4/h6-8H,5H2,1-4H3.
What are the key properties of 2-methylpropyl 2-bromo-3-methylbutanoate?
2-methylpropyl 2-bromo-3-methylbutanoate has a molecular weight of 237.14 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-bromo-3-methylbutanoate is sourced from PubChem (CID 139689858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).