hex-5-enyl 2,2-dichloroacetate

C8H12Cl2O2 — CID 15205964

IUPAChex-5-enyl 2,2-dichloroacetate
SMILESC=CCCCCOC(=O)C(Cl)Cl
InChIInChI=1S/C8H12Cl2O2/c1-2-3-4-5-6-12-8(11)7(9)10/h2,7H,1,3-6H2
InChIKeyHCAPPCAWRHBYNU-UHFFFAOYSA-N
MW211.09 g/mol
LogP2.69
Rot. Bonds6

About hex-5-enyl 2,2-dichloroacetate

hex-5-enyl 2,2-dichloroacetate (PubChem CID 15205964) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is hex-5-enyl 2,2-dichloroacetate.

Molecular Properties

Compound Namehex-5-enyl 2,2-dichloroacetate
PubChem CID15205964
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Namehex-5-enyl 2,2-dichloroacetate
SMILESC=CCCCCOC(=O)C(Cl)Cl
InChIInChI=1S/C8H12Cl2O2/c1-2-3-4-5-6-12-8(11)7(9)10/h2,7H,1,3-6H2
InChIKeyHCAPPCAWRHBYNU-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.69
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-dichloroacetate?
The IUPAC name of hex-5-enyl 2,2-dichloroacetate (CID 15205964) is hex-5-enyl 2,2-dichloroacetate.
What is the SMILES notation for hex-5-enyl 2,2-dichloroacetate?
The canonical SMILES for hex-5-enyl 2,2-dichloroacetate is C=CCCCCOC(=O)C(Cl)Cl.
What is the InChIKey of hex-5-enyl 2,2-dichloroacetate?
The InChIKey is HCAPPCAWRHBYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-2-3-4-5-6-12-8(11)7(9)10/h2,7H,1,3-6H2.
What are the key properties of hex-5-enyl 2,2-dichloroacetate?
hex-5-enyl 2,2-dichloroacetate has a molecular weight of 211.09 g/mol, XLogP of 2.69, 6 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-dichloroacetate is sourced from PubChem (CID 15205964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).