(2-oxocyclododecyl) 2-iodobenzoate

C19H25IO3 — CID 15438266

IUPAC(2-oxocyclododecyl) 2-iodobenzoate
SMILESO=C(OC1CCCCCCCCCCC1=O)c1ccccc1I
InChIInChI=1S/C19H25IO3/c20-16-12-10-9-11-15(16)19(22)23-18-14-8-6-4-2-1-3-5-7-13-17(18)21/h9-12,18H,1-8,13-14H2
InChIKeyUXKSRQMJZSXFDK-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.30
Rot. Bonds2

About (2-oxocyclododecyl) 2-iodobenzoate

(2-oxocyclododecyl) 2-iodobenzoate (PubChem CID 15438266) has the molecular formula C19H25IO3 and a molecular weight of 428.31 g/mol. Its IUPAC name is (2-oxocyclododecyl) 2-iodobenzoate.

Molecular Properties

Compound Name(2-oxocyclododecyl) 2-iodobenzoate
PubChem CID15438266
Molecular FormulaC19H25IO3
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Name(2-oxocyclododecyl) 2-iodobenzoate
SMILESO=C(OC1CCCCCCCCCCC1=O)c1ccccc1I
InChIInChI=1S/C19H25IO3/c20-16-12-10-9-11-15(16)19(22)23-18-14-8-6-4-2-1-3-5-7-13-17(18)21/h9-12,18H,1-8,13-14H2
InChIKeyUXKSRQMJZSXFDK-UHFFFAOYSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxocyclododecyl) 2-iodobenzoate?
The IUPAC name of (2-oxocyclododecyl) 2-iodobenzoate (CID 15438266) is (2-oxocyclododecyl) 2-iodobenzoate.
What is the SMILES notation for (2-oxocyclododecyl) 2-iodobenzoate?
The canonical SMILES for (2-oxocyclododecyl) 2-iodobenzoate is O=C(OC1CCCCCCCCCCC1=O)c1ccccc1I.
What is the InChIKey of (2-oxocyclododecyl) 2-iodobenzoate?
The InChIKey is UXKSRQMJZSXFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO3/c20-16-12-10-9-11-15(16)19(22)23-18-14-8-6-4-2-1-3-5-7-13-17(18)21/h9-12,18H,1-8,13-14H2.
What are the key properties of (2-oxocyclododecyl) 2-iodobenzoate?
(2-oxocyclododecyl) 2-iodobenzoate has a molecular weight of 428.31 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclododecyl) 2-iodobenzoate is sourced from PubChem (CID 15438266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).