[(2R)-6-bromohexan-2-yl] acetate

C8H15BrO2 — CID 12619445

IUPAC[(2R)-6-bromohexan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCCCBr
InChIInChI=1S/C8H15BrO2/c1-7(11-8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyLLZXFIZGAPQADJ-SSDOTTSWSA-N
MW223.11 g/mol
LogP2.50
Rot. Bonds5

About [(2R)-6-bromohexan-2-yl] acetate

[(2R)-6-bromohexan-2-yl] acetate (PubChem CID 12619445) has the molecular formula C8H15BrO2 and a molecular weight of 223.11 g/mol. Its IUPAC name is [(2R)-6-bromohexan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-6-bromohexan-2-yl] acetate
PubChem CID12619445
Molecular FormulaC8H15BrO2
Molecular Weight223.11 g/mol
Exact Mass222.03
IUPAC Name[(2R)-6-bromohexan-2-yl] acetate
SMILESCC(=O)O[C@H](C)CCCCBr
InChIInChI=1S/C8H15BrO2/c1-7(11-8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m1/s1
InChIKeyLLZXFIZGAPQADJ-SSDOTTSWSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
6-hydroxyhexan-2-yl acetate
CID 15812148
pentacosan-2-yl acetate
CID 173416941
hexan-2-yl acetate;methane
CID 159910641
7-acetyloxyoctanoic acid
CID 14119881
8-oxoundecan-2-yl acetate
CID 57435735
(5R)-5-acetyloxyhexanoic acid
CID 87649956
[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2R)-12-oxododecan-2-yl] acetate
CID 102367359
[(2S)-8-oxooctan-2-yl] acetate
CID 72946999
tetradecan-2-yl 6-bromohexanoate
CID 534466
5-trihydroxysilylpentan-2-yl acetate
CID 90797840

Frequently Asked Questions

What is the IUPAC name of [(2R)-6-bromohexan-2-yl] acetate?
The IUPAC name of [(2R)-6-bromohexan-2-yl] acetate (CID 12619445) is [(2R)-6-bromohexan-2-yl] acetate.
What is the SMILES notation for [(2R)-6-bromohexan-2-yl] acetate?
The canonical SMILES for [(2R)-6-bromohexan-2-yl] acetate is CC(=O)O[C@H](C)CCCCBr.
What is the InChIKey of [(2R)-6-bromohexan-2-yl] acetate?
The InChIKey is LLZXFIZGAPQADJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15BrO2/c1-7(11-8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m1/s1.
What are the key properties of [(2R)-6-bromohexan-2-yl] acetate?
[(2R)-6-bromohexan-2-yl] acetate has a molecular weight of 223.11 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-6-bromohexan-2-yl] acetate is sourced from PubChem (CID 12619445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).