undec-2-enyl 2,2,2-trichloroacetate

C13H21Cl3O2 — CID 531066

IUPACundec-2-enyl 2,2,2-trichloroacetate
SMILESCCCCCCCCC=CCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h9-10H,2-8,11H2,1H3
InChIKeyHPCFGWRDJUTDBB-UHFFFAOYSA-N
MW315.67 g/mol
LogP5.21
Rot. Bonds9

About undec-2-enyl 2,2,2-trichloroacetate

undec-2-enyl 2,2,2-trichloroacetate (PubChem CID 531066) has the molecular formula C13H21Cl3O2 and a molecular weight of 315.67 g/mol. Its IUPAC name is undec-2-enyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Nameundec-2-enyl 2,2,2-trichloroacetate
PubChem CID531066
Molecular FormulaC13H21Cl3O2
Molecular Weight315.67 g/mol
Exact Mass314.06
IUPAC Nameundec-2-enyl 2,2,2-trichloroacetate
SMILESCCCCCCCCC=CCOC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C13H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h9-10H,2-8,11H2,1H3
InChIKeyHPCFGWRDJUTDBB-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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'}

Analyze undec-2-enyl 2,2,2-trichloroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Decenyl acetate
CID 86882
2-Undecen-1-ol, 1-acetate
CID 110372
Acetic acid trans-2-decen-1-YL ester
CID 5363207
2-Tridecen-1-ol, 1-acetate
CID 110371
2-Tridecen-1-ol, acetate
CID 6437544
2-Dodecen-1-ol, 1-acetate
CID 170040
2-Undecenyl acetate
CID 5363202
2-Dodecenyl acetate
CID 6441593
ethyl (Z)-2-chlorodec-2-enoate
CID 102479057
(z)-2-Tridecenyl acetate
CID 88603364
3-Chloropropionic acid, undec-2-enyl ester
CID 5353112
Trichloroacetic acid, undec-2-enyl ester
CID 5353123

Frequently Asked Questions

What is the IUPAC name of undec-2-enyl 2,2,2-trichloroacetate?
The IUPAC name of undec-2-enyl 2,2,2-trichloroacetate (CID 531066) is undec-2-enyl 2,2,2-trichloroacetate.
What is the SMILES notation for undec-2-enyl 2,2,2-trichloroacetate?
The canonical SMILES for undec-2-enyl 2,2,2-trichloroacetate is CCCCCCCCC=CCOC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of undec-2-enyl 2,2,2-trichloroacetate?
The InChIKey is HPCFGWRDJUTDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-11-18-12(17)13(14,15)16/h9-10H,2-8,11H2,1H3.
What are the key properties of undec-2-enyl 2,2,2-trichloroacetate?
undec-2-enyl 2,2,2-trichloroacetate has a molecular weight of 315.67 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undec-2-enyl 2,2,2-trichloroacetate is sourced from PubChem (CID 531066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).