ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate

C10H14I2O3 — CID 51033325

IUPACethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(I)I)CCCCC1=O
InChIInChI=1S/C10H14I2O3/c1-2-15-9(14)10(8(11)12)6-4-3-5-7(10)13/h8H,2-6H2,1H3
InChIKeyUOTASALPGJHUPQ-UHFFFAOYSA-N
MW436.03 g/mol
LogP2.88
Rot. Bonds3

About ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 51033325) has the molecular formula C10H14I2O3 and a molecular weight of 436.03 g/mol. Its IUPAC name is ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID51033325
Molecular FormulaC10H14I2O3
Molecular Weight436.03 g/mol
Exact Mass435.90
IUPAC Nameethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C(I)I)CCCCC1=O
InChIInChI=1S/C10H14I2O3/c1-2-15-9(14)10(8(11)12)6-4-3-5-7(10)13/h8H,2-6H2,1H3
InChIKeyUOTASALPGJHUPQ-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.03
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
CID 101375354
ethyl (1S)-1-[(2R)-1,1-difluoro-3-nitropropan-2-yl]-2-oxocyclopentane-1-carboxylate
CID 102143690
ethyl 1-(2,2-difluoroethyl)-2-oxocyclohexane-1-carboxylate
CID 103574641
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl (1R)-1-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-2-oxocyclohexane-1-carboxylate
CID 135063083
1-(1-ethoxy-1-oxobutan-2-yl)-2-oxocyclopentane-1-carboxylic acid
CID 67211001

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate (CID 51033325) is ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(C(I)I)CCCCC1=O.
What is the InChIKey of ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is UOTASALPGJHUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14I2O3/c1-2-15-9(14)10(8(11)12)6-4-3-5-7(10)13/h8H,2-6H2,1H3.
What are the key properties of ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 436.03 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(diiodomethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 51033325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).