ethyl 10-(2-iodophenyl)undecanoate

C19H29IO2 — CID 3037234

IUPACethyl 10-(2-iodophenyl)undecanoate
SMILESCCOC(=O)CCCCCCCCC(C)c1ccccc1I
InChIInChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChIKeyIWRUDYQZPTVTPA-UHFFFAOYSA-N
MW416.34 g/mol
LogP6.08
Rot. Bonds11

About ethyl 10-(2-iodophenyl)undecanoate

ethyl 10-(2-iodophenyl)undecanoate (PubChem CID 3037234) has the molecular formula C19H29IO2 and a molecular weight of 416.34 g/mol. Its IUPAC name is ethyl 10-(2-iodophenyl)undecanoate.

Molecular Properties

Compound Nameethyl 10-(2-iodophenyl)undecanoate
PubChem CID3037234
Molecular FormulaC19H29IO2
Molecular Weight416.34 g/mol
Exact Mass416.12
IUPAC Nameethyl 10-(2-iodophenyl)undecanoate
SMILESCCOC(=O)CCCCCCCCC(C)c1ccccc1I
InChIInChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3
InChIKeyIWRUDYQZPTVTPA-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.34
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 10-(2-iodophenyl)undecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 10-(2-iodophenyl)undecanoate?
The IUPAC name of ethyl 10-(2-iodophenyl)undecanoate (CID 3037234) is ethyl 10-(2-iodophenyl)undecanoate.
What is the SMILES notation for ethyl 10-(2-iodophenyl)undecanoate?
The canonical SMILES for ethyl 10-(2-iodophenyl)undecanoate is CCOC(=O)CCCCCCCCC(C)c1ccccc1I.
What is the InChIKey of ethyl 10-(2-iodophenyl)undecanoate?
The InChIKey is IWRUDYQZPTVTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3.
What are the key properties of ethyl 10-(2-iodophenyl)undecanoate?
ethyl 10-(2-iodophenyl)undecanoate has a molecular weight of 416.34 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-(2-iodophenyl)undecanoate is sourced from PubChem (CID 3037234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).