ethyl 6-bromo-6-chlorohexanoate

C8H14BrClO2 — CID 126750631

IUPACethyl 6-bromo-6-chlorohexanoate
SMILESCCOC(=O)CCCCC(Cl)Br
InChIInChI=1S/C8H14BrClO2/c1-2-12-8(11)6-4-3-5-7(9)10/h7H,2-6H2,1H3
InChIKeyVFZMVICYBITUIK-UHFFFAOYSA-N
MW257.55 g/mol
LogP3.07
Rot. Bonds6

About ethyl 6-bromo-6-chlorohexanoate

ethyl 6-bromo-6-chlorohexanoate (PubChem CID 126750631) has the molecular formula C8H14BrClO2 and a molecular weight of 257.55 g/mol. Its IUPAC name is ethyl 6-bromo-6-chlorohexanoate.

Molecular Properties

Compound Nameethyl 6-bromo-6-chlorohexanoate
PubChem CID126750631
Molecular FormulaC8H14BrClO2
Molecular Weight257.55 g/mol
Exact Mass255.99
IUPAC Nameethyl 6-bromo-6-chlorohexanoate
SMILESCCOC(=O)CCCCC(Cl)Br
InChIInChI=1S/C8H14BrClO2/c1-2-12-8(11)6-4-3-5-7(9)10/h7H,2-6H2,1H3
InChIKeyVFZMVICYBITUIK-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.55
LogP ≤ 53.07
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

ethyl 8,8-dichlorooctanoate
CID 141168236
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2-bromo-20-ethoxy-20-oxoicosanoic acid
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ethyl 6,8-dichlorooctanoate
CID 14053
diethyl icosanedioate
CID 5058538
ethyl 5-amino-5-bromopentanoate
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ethyl 17-methyloctadecanoate
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bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 5-bromo-6-chloro-6-oxohexanoate
CID 24973390
ethyl hexanoate;nickel(2+)
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ethyl (6S)-8-chloro-6-hydroxyoctanoate
CID 38989003

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-6-chlorohexanoate?
The IUPAC name of ethyl 6-bromo-6-chlorohexanoate (CID 126750631) is ethyl 6-bromo-6-chlorohexanoate.
What is the SMILES notation for ethyl 6-bromo-6-chlorohexanoate?
The canonical SMILES for ethyl 6-bromo-6-chlorohexanoate is CCOC(=O)CCCCC(Cl)Br.
What is the InChIKey of ethyl 6-bromo-6-chlorohexanoate?
The InChIKey is VFZMVICYBITUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrClO2/c1-2-12-8(11)6-4-3-5-7(9)10/h7H,2-6H2,1H3.
What are the key properties of ethyl 6-bromo-6-chlorohexanoate?
ethyl 6-bromo-6-chlorohexanoate has a molecular weight of 257.55 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-6-chlorohexanoate is sourced from PubChem (CID 126750631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).