methyl 5-bromo-3,3,5-trimethylheptanoate

C11H21BrO2 — CID 89376029

IUPACmethyl 5-bromo-3,3,5-trimethylheptanoate
SMILESCCC(C)(Br)CC(C)(C)CC(=O)OC
InChIInChI=1S/C11H21BrO2/c1-6-11(4,12)8-10(2,3)7-9(13)14-5/h6-8H2,1-5H3
InChIKeyGSWIHPJNYVEQFI-UHFFFAOYSA-N
MW265.19 g/mol
LogP3.53
Rot. Bonds5

About methyl 5-bromo-3,3,5-trimethylheptanoate

methyl 5-bromo-3,3,5-trimethylheptanoate (PubChem CID 89376029) has the molecular formula C11H21BrO2 and a molecular weight of 265.19 g/mol. Its IUPAC name is methyl 5-bromo-3,3,5-trimethylheptanoate.

Molecular Properties

Compound Namemethyl 5-bromo-3,3,5-trimethylheptanoate
PubChem CID89376029
Molecular FormulaC11H21BrO2
Molecular Weight265.19 g/mol
Exact Mass264.07
IUPAC Namemethyl 5-bromo-3,3,5-trimethylheptanoate
SMILESCCC(C)(Br)CC(C)(C)CC(=O)OC
InChIInChI=1S/C11H21BrO2/c1-6-11(4,12)8-10(2,3)7-9(13)14-5/h6-8H2,1-5H3
InChIKeyGSWIHPJNYVEQFI-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

methyl 3,3-dimethylpentanoate
CID 3757207
3-bromo-3,5,5-trimethylheptane
CID 122683982
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 3,3-dimethylhenicosanoate
CID 575395
3,5-dibromo-3,5-dimethylheptane
CID 137445681
tert-butyl 5-bromo-3,3,5-trimethylhexanoate
CID 166705206
dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679
methyl 3,3-diethoxybutanoate
CID 176648277
methyl 7-chloro-3,3-dimethylheptanoate
CID 154144868
methyl 6-(6-methoxy-4,4-dimethyl-6-oxohexyl)sulfanyl-3,3-dimethylhexanoate
CID 20558319
methyl 3,3,7-trimethyl-5-oxooctanoate
CID 96611955

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3,3,5-trimethylheptanoate?
The IUPAC name of methyl 5-bromo-3,3,5-trimethylheptanoate (CID 89376029) is methyl 5-bromo-3,3,5-trimethylheptanoate.
What is the SMILES notation for methyl 5-bromo-3,3,5-trimethylheptanoate?
The canonical SMILES for methyl 5-bromo-3,3,5-trimethylheptanoate is CCC(C)(Br)CC(C)(C)CC(=O)OC.
What is the InChIKey of methyl 5-bromo-3,3,5-trimethylheptanoate?
The InChIKey is GSWIHPJNYVEQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO2/c1-6-11(4,12)8-10(2,3)7-9(13)14-5/h6-8H2,1-5H3.
What are the key properties of methyl 5-bromo-3,3,5-trimethylheptanoate?
methyl 5-bromo-3,3,5-trimethylheptanoate has a molecular weight of 265.19 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3,3,5-trimethylheptanoate is sourced from PubChem (CID 89376029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).