hex-5-enyl 2,2,2-trichloroacetate

C8H11Cl3O2 — CID 15205965

IUPAChex-5-enyl 2,2,2-trichloroacetate
SMILESC=CCCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2H,1,3-6H2
InChIKeyQGIUXLVKRBFCIK-UHFFFAOYSA-N
MW245.53 g/mol
LogP3.26
Rot. Bonds5

About hex-5-enyl 2,2,2-trichloroacetate

hex-5-enyl 2,2,2-trichloroacetate (PubChem CID 15205965) has the molecular formula C8H11Cl3O2 and a molecular weight of 245.53 g/mol. Its IUPAC name is hex-5-enyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Namehex-5-enyl 2,2,2-trichloroacetate
PubChem CID15205965
Molecular FormulaC8H11Cl3O2
Molecular Weight245.53 g/mol
Exact Mass243.98
IUPAC Namehex-5-enyl 2,2,2-trichloroacetate
SMILESC=CCCCCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2H,1,3-6H2
InChIKeyQGIUXLVKRBFCIK-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.53
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of hex-5-enyl 2,2,2-trichloroacetate?
The IUPAC name of hex-5-enyl 2,2,2-trichloroacetate (CID 15205965) is hex-5-enyl 2,2,2-trichloroacetate.
What is the SMILES notation for hex-5-enyl 2,2,2-trichloroacetate?
The canonical SMILES for hex-5-enyl 2,2,2-trichloroacetate is C=CCCCCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of hex-5-enyl 2,2,2-trichloroacetate?
The InChIKey is QGIUXLVKRBFCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h2H,1,3-6H2.
What are the key properties of hex-5-enyl 2,2,2-trichloroacetate?
hex-5-enyl 2,2,2-trichloroacetate has a molecular weight of 245.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl 2,2,2-trichloroacetate is sourced from PubChem (CID 15205965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).