[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate

C12H23BrO2 — CID 11821965

IUPAC[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
SMILESCC(=O)OC[C@H](C)CCC[C@H](C)CCBr
InChIInChI=1S/C12H23BrO2/c1-10(7-8-13)5-4-6-11(2)9-15-12(3)14/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyRJVXTOCPUKNSTA-WDEREUQCSA-N
MW279.22 g/mol
LogP3.78
Rot. Bonds8

About [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate

[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate (PubChem CID 11821965) has the molecular formula C12H23BrO2 and a molecular weight of 279.22 g/mol. Its IUPAC name is [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate.

Molecular Properties

Compound Name[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
PubChem CID11821965
Molecular FormulaC12H23BrO2
Molecular Weight279.22 g/mol
Exact Mass278.09
IUPAC Name[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate
SMILESCC(=O)OC[C@H](C)CCC[C@H](C)CCBr
InChIInChI=1S/C12H23BrO2/c1-10(7-8-13)5-4-6-11(2)9-15-12(3)14/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyRJVXTOCPUKNSTA-WDEREUQCSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.78
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

2,5-dimethylhexyl acetate
CID 90020662
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-methylbutyl acetate
CID 90958828
methane;2-methylbutyl acetate
CID 160631044
(2-acetyloxy-5-bromopentyl) acetate
CID 72961243
[3-bromo-2-(bromomethyl)propyl] acetate
CID 14664196
2-methylpropyl acetate;hydrate
CID 86585368
4-bromo-1-methoxy-2-methylbutane
CID 115625046
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
(7R)-9-bromo-7-methylnonan-1-ol
CID 139766854
[(2R)-6-bromohexan-2-yl] acetate
CID 12619445

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate?
The IUPAC name of [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate (CID 11821965) is [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate.
What is the SMILES notation for [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate?
The canonical SMILES for [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate is CC(=O)OC[C@H](C)CCC[C@H](C)CCBr.
What is the InChIKey of [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate?
The InChIKey is RJVXTOCPUKNSTA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H23BrO2/c1-10(7-8-13)5-4-6-11(2)9-15-12(3)14/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate?
[(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate has a molecular weight of 279.22 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-8-bromo-2,6-dimethyloctyl] acetate is sourced from PubChem (CID 11821965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).