ethyl 4-bromo-6,6,6-trichlorohexanoate

C8H12BrCl3O2 — CID 560506

IUPACethyl 4-bromo-6,6,6-trichlorohexanoate
SMILESCCOC(=O)CCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C8H12BrCl3O2/c1-2-14-7(13)4-3-6(9)5-8(10,11)12/h6H,2-5H2,1H3
InChIKeyRAXVOLKTAWCJQD-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.85
Rot. Bonds5

About ethyl 4-bromo-6,6,6-trichlorohexanoate

ethyl 4-bromo-6,6,6-trichlorohexanoate (PubChem CID 560506) has the molecular formula C8H12BrCl3O2 and a molecular weight of 326.45 g/mol. Its IUPAC name is ethyl 4-bromo-6,6,6-trichlorohexanoate.

Molecular Properties

Compound Nameethyl 4-bromo-6,6,6-trichlorohexanoate
PubChem CID560506
Molecular FormulaC8H12BrCl3O2
Molecular Weight326.45 g/mol
Exact Mass323.91
IUPAC Nameethyl 4-bromo-6,6,6-trichlorohexanoate
SMILESCCOC(=O)CCC(Br)CC(Cl)(Cl)Cl
InChIInChI=1S/C8H12BrCl3O2/c1-2-14-7(13)4-3-6(9)5-8(10,11)12/h6H,2-5H2,1H3
InChIKeyRAXVOLKTAWCJQD-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.85
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

ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135
ethyl 4-bromo-5-[methyl(propanoyl)amino]pentanoate
CID 19856165
diethyl 4-(methylamino)heptanedioate
CID 88543894
ethyl 4-hydroxy-6,6-dimethylheptanoate
CID 62966009
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-iodoheptanedioate
CID 102577942
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199
ethyl 5-amino-5-bromopentanoate
CID 88722728
acetylene;diethyl 2-aminopentanedioate;methane
CID 174943147
ethyl 5-bromo-6-chloro-6-oxohexanoate
CID 24973390

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-6,6,6-trichlorohexanoate?
The IUPAC name of ethyl 4-bromo-6,6,6-trichlorohexanoate (CID 560506) is ethyl 4-bromo-6,6,6-trichlorohexanoate.
What is the SMILES notation for ethyl 4-bromo-6,6,6-trichlorohexanoate?
The canonical SMILES for ethyl 4-bromo-6,6,6-trichlorohexanoate is CCOC(=O)CCC(Br)CC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 4-bromo-6,6,6-trichlorohexanoate?
The InChIKey is RAXVOLKTAWCJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrCl3O2/c1-2-14-7(13)4-3-6(9)5-8(10,11)12/h6H,2-5H2,1H3.
What are the key properties of ethyl 4-bromo-6,6,6-trichlorohexanoate?
ethyl 4-bromo-6,6,6-trichlorohexanoate has a molecular weight of 326.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-6,6,6-trichlorohexanoate is sourced from PubChem (CID 560506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).