2,2,2-trichloroethyl 2-methoxyhex-5-enoate

C9H13Cl3O3 — CID 118444828

IUPAC2,2,2-trichloroethyl 2-methoxyhex-5-enoate
SMILESC=CCCC(OC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O3/c1-3-4-5-7(14-2)8(13)15-6-9(10,11)12/h3,7H,1,4-6H2,2H3
InChIKeyVCCZZTFXYRQNGO-UHFFFAOYSA-N
MW275.56 g/mol
LogP2.88
Rot. Bonds6

About 2,2,2-trichloroethyl 2-methoxyhex-5-enoate

2,2,2-trichloroethyl 2-methoxyhex-5-enoate (PubChem CID 118444828) has the molecular formula C9H13Cl3O3 and a molecular weight of 275.56 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-methoxyhex-5-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-methoxyhex-5-enoate
PubChem CID118444828
Molecular FormulaC9H13Cl3O3
Molecular Weight275.56 g/mol
Exact Mass273.99
IUPAC Name2,2,2-trichloroethyl 2-methoxyhex-5-enoate
SMILESC=CCCC(OC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C9H13Cl3O3/c1-3-4-5-7(14-2)8(13)15-6-9(10,11)12/h3,7H,1,4-6H2,2H3
InChIKeyVCCZZTFXYRQNGO-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-methoxyhex-5-enoate?
The IUPAC name of 2,2,2-trichloroethyl 2-methoxyhex-5-enoate (CID 118444828) is 2,2,2-trichloroethyl 2-methoxyhex-5-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-methoxyhex-5-enoate?
The canonical SMILES for 2,2,2-trichloroethyl 2-methoxyhex-5-enoate is C=CCCC(OC)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-methoxyhex-5-enoate?
The InChIKey is VCCZZTFXYRQNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O3/c1-3-4-5-7(14-2)8(13)15-6-9(10,11)12/h3,7H,1,4-6H2,2H3.
What are the key properties of 2,2,2-trichloroethyl 2-methoxyhex-5-enoate?
2,2,2-trichloroethyl 2-methoxyhex-5-enoate has a molecular weight of 275.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-methoxyhex-5-enoate is sourced from PubChem (CID 118444828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).