2,2,2-trichloroethyl 2-methyloct-2-enoate

C11H17Cl3O2 — CID 88827167

IUPAC2,2,2-trichloroethyl 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H17Cl3O2/c1-3-4-5-6-7-9(2)10(15)16-8-11(12,13)14/h7H,3-6,8H2,1-2H3
InChIKeyWRGXCBURQDVVTJ-UHFFFAOYSA-N
MW287.61 g/mol
LogP4.43
Rot. Bonds6

About 2,2,2-trichloroethyl 2-methyloct-2-enoate

2,2,2-trichloroethyl 2-methyloct-2-enoate (PubChem CID 88827167) has the molecular formula C11H17Cl3O2 and a molecular weight of 287.61 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-methyloct-2-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-methyloct-2-enoate
PubChem CID88827167
Molecular FormulaC11H17Cl3O2
Molecular Weight287.61 g/mol
Exact Mass286.03
IUPAC Name2,2,2-trichloroethyl 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H17Cl3O2/c1-3-4-5-6-7-9(2)10(15)16-8-11(12,13)14/h7H,3-6,8H2,1-2H3
InChIKeyWRGXCBURQDVVTJ-UHFFFAOYSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.61
LogP ≤ 54.43
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
methyl 2-methyloct-2-enoate
CID 71403822
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
propyl (E)-2-methylhept-2-enoate
CID 13122849
2-methylnonacos-2-enamide
CID 141002865
(E)-2-methylhexadec-2-enamide
CID 87240184

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-methyloct-2-enoate?
The IUPAC name of 2,2,2-trichloroethyl 2-methyloct-2-enoate (CID 88827167) is 2,2,2-trichloroethyl 2-methyloct-2-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-methyloct-2-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-methyloct-2-enoate is CCCCCC=C(C)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-methyloct-2-enoate?
The InChIKey is WRGXCBURQDVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Cl3O2/c1-3-4-5-6-7-9(2)10(15)16-8-11(12,13)14/h7H,3-6,8H2,1-2H3.
What are the key properties of 2,2,2-trichloroethyl 2-methyloct-2-enoate?
2,2,2-trichloroethyl 2-methyloct-2-enoate has a molecular weight of 287.61 g/mol, XLogP of 4.43, 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 2-methyloct-2-enoate is sourced from PubChem (CID 88827167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).