[(E)-undec-2-enyl] 2,2-dichloroacetate

C13H22Cl2O2 — CID 5353174

IUPAC[(E)-undec-2-enyl] 2,2-dichloroacetate
SMILESCCCCCCCC/C=C/COC(=O)C(Cl)Cl
InChIInChI=1S/C13H22Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h9-10,12H,2-8,11H2,1H3/b10-9+
InChIKeyCWGSMVDQCFKHOS-MDZDMXLPSA-N
MW281.22 g/mol
LogP4.64
Rot. Bonds10

About [(E)-undec-2-enyl] 2,2-dichloroacetate

[(E)-undec-2-enyl] 2,2-dichloroacetate (PubChem CID 5353174) has the molecular formula C13H22Cl2O2 and a molecular weight of 281.22 g/mol. Its IUPAC name is [(E)-undec-2-enyl] 2,2-dichloroacetate.

Molecular Properties

Compound Name[(E)-undec-2-enyl] 2,2-dichloroacetate
PubChem CID5353174
Molecular FormulaC13H22Cl2O2
Molecular Weight281.22 g/mol
Exact Mass280.10
IUPAC Name[(E)-undec-2-enyl] 2,2-dichloroacetate
SMILESCCCCCCCC/C=C/COC(=O)C(Cl)Cl
InChIInChI=1S/C13H22Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h9-10,12H,2-8,11H2,1H3/b10-9+
InChIKeyCWGSMVDQCFKHOS-MDZDMXLPSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 54.64
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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Related Compounds

3-Chloropropionic acid, undec-2-enyl ester
CID 5353112
Trichloroacetic acid, undec-2-enyl ester
CID 5353123
Trichloroacetic acid undec-2-enyl ester
CID 531066
ethyl (2Z)-2-chlorotrideca-2,12-dienoate
CID 102479060
3,7-Dimethylocta-2,6-dienyl 2-chloroacetate
CID 244619
(E)-3,7-dimethylocta-2,6-dienyl 2-chloroacetate
CID 5890636
[(E)-13-chlorotridec-2-enyl] acetate
CID 15636915
3,7-Dimethylocta-2,6-dienyl 2,2-dichloroacetate
CID 86048920
2-Chloroethyl undec-2-enoate
CID 90726496
3-Chloropropyl undec-2-enoate
CID 90983071
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2-dichloroacetate
CID 121006651
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2-chloroacetate
CID 15765327

Frequently Asked Questions

What is the IUPAC name of [(E)-undec-2-enyl] 2,2-dichloroacetate?
The IUPAC name of [(E)-undec-2-enyl] 2,2-dichloroacetate (CID 5353174) is [(E)-undec-2-enyl] 2,2-dichloroacetate.
What is the SMILES notation for [(E)-undec-2-enyl] 2,2-dichloroacetate?
The canonical SMILES for [(E)-undec-2-enyl] 2,2-dichloroacetate is CCCCCCCC/C=C/COC(=O)C(Cl)Cl.
What is the InChIKey of [(E)-undec-2-enyl] 2,2-dichloroacetate?
The InChIKey is CWGSMVDQCFKHOS-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-17-13(16)12(14)15/h9-10,12H,2-8,11H2,1H3/b10-9+.
What are the key properties of [(E)-undec-2-enyl] 2,2-dichloroacetate?
[(E)-undec-2-enyl] 2,2-dichloroacetate has a molecular weight of 281.22 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-undec-2-enyl] 2,2-dichloroacetate is sourced from PubChem (CID 5353174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).