2-iododecanoyl 2-iododecanoate

C20H36I2O3 — CID 171061308

IUPAC2-iododecanoyl 2-iododecanoate
SMILESCCCCCCCCC(I)C(=O)OC(=O)C(I)CCCCCCCC
InChIInChI=1S/C20H36I2O3/c1-3-5-7-9-11-13-15-17(21)19(23)25-20(24)18(22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyZYNKYUGXOJBHGY-UHFFFAOYSA-N
MW578.31 g/mol
LogP7.16
Rot. Bonds16

About 2-iododecanoyl 2-iododecanoate

2-iododecanoyl 2-iododecanoate (PubChem CID 171061308) has the molecular formula C20H36I2O3 and a molecular weight of 578.31 g/mol. Its IUPAC name is 2-iododecanoyl 2-iododecanoate.

Molecular Properties

Compound Name2-iododecanoyl 2-iododecanoate
PubChem CID171061308
Molecular FormulaC20H36I2O3
Molecular Weight578.31 g/mol
Exact Mass578.08
IUPAC Name2-iododecanoyl 2-iododecanoate
SMILESCCCCCCCCC(I)C(=O)OC(=O)C(I)CCCCCCCC
InChIInChI=1S/C20H36I2O3/c1-3-5-7-9-11-13-15-17(21)19(23)25-20(24)18(22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyZYNKYUGXOJBHGY-UHFFFAOYSA-N
XLogP7.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.31
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

hexanoyl 2-iodoheptanoate
CID 174726046
bromo 2-iodooctanoate
CID 174726044
2-iodododecanamide
CID 57350654
2-iodotetradecanoic acid
CID 536352
sodium 2-iodododecanoate
CID 141360253
sodium 2-iodononanoate
CID 141360284
potassium 2-iodononanoate
CID 141360310
2-propylnonanoyl 2-propylnonanoate
CID 54359138
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
bis(1-iodoheptadecyl) carbonate
CID 165175402
1-iodoethyl 2-octyldecanoate
CID 130341553
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium chloride
CID 51059942

Frequently Asked Questions

What is the IUPAC name of 2-iododecanoyl 2-iododecanoate?
The IUPAC name of 2-iododecanoyl 2-iododecanoate (CID 171061308) is 2-iododecanoyl 2-iododecanoate.
What is the SMILES notation for 2-iododecanoyl 2-iododecanoate?
The canonical SMILES for 2-iododecanoyl 2-iododecanoate is CCCCCCCCC(I)C(=O)OC(=O)C(I)CCCCCCCC.
What is the InChIKey of 2-iododecanoyl 2-iododecanoate?
The InChIKey is ZYNKYUGXOJBHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36I2O3/c1-3-5-7-9-11-13-15-17(21)19(23)25-20(24)18(22)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 2-iododecanoyl 2-iododecanoate?
2-iododecanoyl 2-iododecanoate has a molecular weight of 578.31 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iododecanoyl 2-iododecanoate is sourced from PubChem (CID 171061308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).