2,2,2-trichloroethyl undec-10-enoate

C13H21Cl3O2 — CID 10734143

IUPAC2,2,2-trichloroethyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-12(17)18-11-13(14,15)16/h2H,1,3-11H2
InChIKeyLUQZSMUEIAHHAR-UHFFFAOYSA-N
MW315.67 g/mol
LogP5.21
Rot. Bonds10

About 2,2,2-trichloroethyl undec-10-enoate

2,2,2-trichloroethyl undec-10-enoate (PubChem CID 10734143) has the molecular formula C13H21Cl3O2 and a molecular weight of 315.67 g/mol. Its IUPAC name is 2,2,2-trichloroethyl undec-10-enoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl undec-10-enoate
PubChem CID10734143
Molecular FormulaC13H21Cl3O2
Molecular Weight315.67 g/mol
Exact Mass314.06
IUPAC Name2,2,2-trichloroethyl undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-12(17)18-11-13(14,15)16/h2H,1,3-11H2
InChIKeyLUQZSMUEIAHHAR-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.67
LogP ≤ 55.21
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

Ethyl 10-undecenoate
CID 12729
Butyl 10-undecenoate
CID 61027
Ethyl 9-decenoate
CID 522255
Butyl dec-9-enoate
CID 17825102
Propyl undec-10-enoate
CID 548339
Ethyl 8-nonenoate
CID 37085
10-Undecenoic acid, 5-hexenyl ester
CID 10563720
But-3-enyl undec-10-enoate
CID 11264915
Ethyl 12-tridecenoate
CID 14204047
n-Butyl 8-nonenoate
CID 14474484
n-Propyl 8-nonenoate
CID 23466595
Propyl 9-decenoate
CID 87560010

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl undec-10-enoate?
The IUPAC name of 2,2,2-trichloroethyl undec-10-enoate (CID 10734143) is 2,2,2-trichloroethyl undec-10-enoate.
What is the SMILES notation for 2,2,2-trichloroethyl undec-10-enoate?
The canonical SMILES for 2,2,2-trichloroethyl undec-10-enoate is C=CCCCCCCCCC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl undec-10-enoate?
The InChIKey is LUQZSMUEIAHHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-12(17)18-11-13(14,15)16/h2H,1,3-11H2.
What are the key properties of 2,2,2-trichloroethyl undec-10-enoate?
2,2,2-trichloroethyl undec-10-enoate has a molecular weight of 315.67 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl undec-10-enoate is sourced from PubChem (CID 10734143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).