diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate

C12H22IO4P — CID 11486035

IUPACdiethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H]1CCC(C)(C)C=C1I
InChIInChI=1S/C12H22IO4P/c1-5-15-18(14,16-6-2)17-11-7-8-12(3,4)9-10(11)13/h9,11H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyWMFLIKBQKZETIH-LLVKDONJSA-N
MW388.18 g/mol
LogP4.69
Rot. Bonds6

About diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate

diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate (PubChem CID 11486035) has the molecular formula C12H22IO4P and a molecular weight of 388.18 g/mol. Its IUPAC name is diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate.

Molecular Properties

Compound Namediethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate
PubChem CID11486035
Molecular FormulaC12H22IO4P
Molecular Weight388.18 g/mol
Exact Mass388.03
IUPAC Namediethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H]1CCC(C)(C)C=C1I
InChIInChI=1S/C12H22IO4P/c1-5-15-18(14,16-6-2)17-11-7-8-12(3,4)9-10(11)13/h9,11H,5-8H2,1-4H3/t11-/m1/s1
InChIKeyWMFLIKBQKZETIH-LLVKDONJSA-N
XLogP4.69
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.18
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl [(1R)-2-iodocyclohex-2-en-1-yl] phosphate
CID 11210590
[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate
CID 134842119
diethyl [(1S,5R)-5-methylcyclohex-2-en-1-yl] phosphate
CID 134860073
diethyl [(1S)-2-iodocyclohex-2-en-1-yl] phosphate
CID 154722358
[(1R)-4,4-dimethylcyclohex-2-en-1-yl] diethyl phosphate
CID 177461101

Frequently Asked Questions

What is the IUPAC name of diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate?
The IUPAC name of diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate (CID 11486035) is diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate.
What is the SMILES notation for diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate?
The canonical SMILES for diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate is CCOP(=O)(OCC)O[C@@H]1CCC(C)(C)C=C1I.
What is the InChIKey of diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate?
The InChIKey is WMFLIKBQKZETIH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22IO4P/c1-5-15-18(14,16-6-2)17-11-7-8-12(3,4)9-10(11)13/h9,11H,5-8H2,1-4H3/t11-/m1/s1.
What are the key properties of diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate?
diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate has a molecular weight of 388.18 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1R)-2-iodo-4,4-dimethylcyclohex-2-en-1-yl] phosphate is sourced from PubChem (CID 11486035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).