2,2,2-trichloroethyl 7-bromohept-5-enoate

C9H12BrCl3O2 — CID 154199616

IUPAC2,2,2-trichloroethyl 7-bromohept-5-enoate
SMILESO=C(CCCC=CCBr)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H12BrCl3O2/c10-6-4-2-1-3-5-8(14)15-7-9(11,12)13/h2,4H,1,3,5-7H2
InChIKeyZYJYUYYEARCAOA-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.02
Rot. Bonds6

About 2,2,2-trichloroethyl 7-bromohept-5-enoate

2,2,2-trichloroethyl 7-bromohept-5-enoate (PubChem CID 154199616) has the molecular formula C9H12BrCl3O2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 7-bromohept-5-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 7-bromohept-5-enoate
PubChem CID154199616
Molecular FormulaC9H12BrCl3O2
Molecular Weight338.46 g/mol
Exact Mass335.91
IUPAC Name2,2,2-trichloroethyl 7-bromohept-5-enoate
SMILESO=C(CCCC=CCBr)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H12BrCl3O2/c10-6-4-2-1-3-5-8(14)15-7-9(11,12)13/h2,4H,1,3,5-7H2
InChIKeyZYJYUYYEARCAOA-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (5Z,8Z,11Z,14Z)-16-bromohexadeca-5,8,11,14-tetraenoate
CID 143217033
1-O-ethyl 5-O-(2,2,2-trichloroethyl) pentanedioate
CID 91708058
2,2,2-trichloroethyl 6-chlorohexanoate
CID 91714720
1-O-(2-methylpropyl) 10-O-(2,2,2-trichloroethyl) decanedioate
CID 91692835
2,2,2-trichloroethyl 6-formyloxyhexanoate
CID 10946245
(E)-7-bromohept-5-enoic acid
CID 21298898
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (Z)-oct-5-enoate
CID 89323925
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-oct-5-enoate
CID 88969482
1-O-(2-methylpropyl) 4-O-(2,2,2-trichloroethyl) butanedioate
CID 91701519
2,2,2-trichloroethyl 4,4-dimethylpentanoate
CID 58459608
18-(2,2-dimethylpropoxy)-18-oxooctadec-9-enoic acid
CID 141349947
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 7-bromohept-5-enoate?
The IUPAC name of 2,2,2-trichloroethyl 7-bromohept-5-enoate (CID 154199616) is 2,2,2-trichloroethyl 7-bromohept-5-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 7-bromohept-5-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 7-bromohept-5-enoate is O=C(CCCC=CCBr)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 7-bromohept-5-enoate?
The InChIKey is ZYJYUYYEARCAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrCl3O2/c10-6-4-2-1-3-5-8(14)15-7-9(11,12)13/h2,4H,1,3,5-7H2.
What are the key properties of 2,2,2-trichloroethyl 7-bromohept-5-enoate?
2,2,2-trichloroethyl 7-bromohept-5-enoate has a molecular weight of 338.46 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 7-bromohept-5-enoate is sourced from PubChem (CID 154199616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).