ethyl 2,2,4-trichlorooct-7-enoate

C10H15Cl3O2 — CID 71363555

IUPACethyl 2,2,4-trichlorooct-7-enoate
SMILESC=CCCC(Cl)CC(Cl)(Cl)C(=O)OCC
InChIInChI=1S/C10H15Cl3O2/c1-3-5-6-8(11)7-10(12,13)9(14)15-4-2/h3,8H,1,4-7H2,2H3
InChIKeyXSKJQBCTEZQVRR-UHFFFAOYSA-N
MW273.59 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2,2,4-trichlorooct-7-enoate

ethyl 2,2,4-trichlorooct-7-enoate (PubChem CID 71363555) has the molecular formula C10H15Cl3O2 and a molecular weight of 273.59 g/mol. Its IUPAC name is ethyl 2,2,4-trichlorooct-7-enoate.

Molecular Properties

Compound Nameethyl 2,2,4-trichlorooct-7-enoate
PubChem CID71363555
Molecular FormulaC10H15Cl3O2
Molecular Weight273.59 g/mol
Exact Mass272.01
IUPAC Nameethyl 2,2,4-trichlorooct-7-enoate
SMILESC=CCCC(Cl)CC(Cl)(Cl)C(=O)OCC
InChIInChI=1S/C10H15Cl3O2/c1-3-5-6-8(11)7-10(12,13)9(14)15-4-2/h3,8H,1,4-7H2,2H3
InChIKeyXSKJQBCTEZQVRR-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.59
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethyl 2,2,4-trichlorooct-7-enoate?
The IUPAC name of ethyl 2,2,4-trichlorooct-7-enoate (CID 71363555) is ethyl 2,2,4-trichlorooct-7-enoate.
What is the SMILES notation for ethyl 2,2,4-trichlorooct-7-enoate?
The canonical SMILES for ethyl 2,2,4-trichlorooct-7-enoate is C=CCCC(Cl)CC(Cl)(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2,2,4-trichlorooct-7-enoate?
The InChIKey is XSKJQBCTEZQVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15Cl3O2/c1-3-5-6-8(11)7-10(12,13)9(14)15-4-2/h3,8H,1,4-7H2,2H3.
What are the key properties of ethyl 2,2,4-trichlorooct-7-enoate?
ethyl 2,2,4-trichlorooct-7-enoate has a molecular weight of 273.59 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2,4-trichlorooct-7-enoate is sourced from PubChem (CID 71363555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).