ethyl 3-bromo-2,2-dimethylheptanoate

C11H21BrO2 — CID 167616501

IUPACethyl 3-bromo-2,2-dimethylheptanoate
SMILESCCCCC(Br)C(C)(C)C(=O)OCC
InChIInChI=1S/C11H21BrO2/c1-5-7-8-9(12)11(3,4)10(13)14-6-2/h9H,5-8H2,1-4H3
InChIKeyLUYSBAWOJLBYRK-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.53
Rot. Bonds6

About ethyl 3-bromo-2,2-dimethylheptanoate

ethyl 3-bromo-2,2-dimethylheptanoate (PubChem CID 167616501) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is ethyl 3-bromo-2,2-dimethylheptanoate.

Molecular Properties

Compound Nameethyl 3-bromo-2,2-dimethylheptanoate
PubChem CID167616501
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Nameethyl 3-bromo-2,2-dimethylheptanoate
SMILESCCCCC(Br)C(C)(C)C(=O)OCC
InChIInChI=1S/C11H21BrO2/c1-5-7-8-9(12)11(3,4)10(13)14-6-2/h9H,5-8H2,1-4H3
InChIKeyLUYSBAWOJLBYRK-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 53.53
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

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CID 170228697
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
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CID 19911410
ethyl 2,2-dimethyl-4-oxo-5-sulfanylnonanoate
CID 174727136
ethyl (3S)-3,5-dihydroxy-2,2-dimethylpentanoate
CID 131852903
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
ethyl 2-methylhexanoate
CID 12714009
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
triethyl 1,2-dibromoethane-1,1,2-tricarboxylate
CID 121223681

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2,2-dimethylheptanoate?
The IUPAC name of ethyl 3-bromo-2,2-dimethylheptanoate (CID 167616501) is ethyl 3-bromo-2,2-dimethylheptanoate.
What is the SMILES notation for ethyl 3-bromo-2,2-dimethylheptanoate?
The canonical SMILES for ethyl 3-bromo-2,2-dimethylheptanoate is CCCCC(Br)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-bromo-2,2-dimethylheptanoate?
The InChIKey is LUYSBAWOJLBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-5-7-8-9(12)11(3,4)10(13)14-6-2/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 3-bromo-2,2-dimethylheptanoate?
ethyl 3-bromo-2,2-dimethylheptanoate has a molecular weight of 265.19 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2,2-dimethylheptanoate is sourced from PubChem (CID 167616501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).