(2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite

C20H39IO2 — CID 166821505

IUPAC(2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)CC(OI)C(C)(C)C(C)(C)C
InChIInChI=1S/C20H39IO2/c1-14(2)16(22)19(8,9)13-18(6,7)12-15(23-21)20(10,11)17(3,4)5/h14-15H,12-13H2,1-11H3
InChIKeyCSMLCFPTIIFOLT-UHFFFAOYSA-N
MW438.43 g/mol
LogP6.85
Rot. Bonds8

About (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite

(2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite (PubChem CID 166821505) has the molecular formula C20H39IO2 and a molecular weight of 438.43 g/mol. Its IUPAC name is (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite.

Molecular Properties

Compound Name(2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite
PubChem CID166821505
Molecular FormulaC20H39IO2
Molecular Weight438.43 g/mol
Exact Mass438.20
IUPAC Name(2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite
SMILESCC(C)C(=O)C(C)(C)CC(C)(C)CC(OI)C(C)(C)C(C)(C)C
InChIInChI=1S/C20H39IO2/c1-14(2)16(22)19(8,9)13-18(6,7)12-15(23-21)20(10,11)17(3,4)5/h14-15H,12-13H2,1-11H3
InChIKeyCSMLCFPTIIFOLT-UHFFFAOYSA-N
XLogP6.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite?
The IUPAC name of (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite (CID 166821505) is (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite.
What is the SMILES notation for (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite?
The canonical SMILES for (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite is CC(C)C(=O)C(C)(C)CC(C)(C)CC(OI)C(C)(C)C(C)(C)C.
What is the InChIKey of (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite?
The InChIKey is CSMLCFPTIIFOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39IO2/c1-14(2)16(22)19(8,9)13-18(6,7)12-15(23-21)20(10,11)17(3,4)5/h14-15H,12-13H2,1-11H3.
What are the key properties of (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite?
(2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite has a molecular weight of 438.43 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3,6,6,8,8,10-nonamethyl-9-oxoundecan-4-yl) hypoiodite is sourced from PubChem (CID 166821505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).