ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate

C12H17F2IO4 — CID 135026606

IUPACethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate
SMILESCCOC(=O)C1(I)CCCC(=O)OC(F)(F)C(C)C1
InChIInChI=1S/C12H17F2IO4/c1-3-18-10(17)11(15)6-4-5-9(16)19-12(13,14)8(2)7-11/h8H,3-7H2,1-2H3
InChIKeyRASWBZZOJJTTOH-UHFFFAOYSA-N
MW390.16 g/mol
LogP3.07
Rot. Bonds2

About ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate

ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate (PubChem CID 135026606) has the molecular formula C12H17F2IO4 and a molecular weight of 390.16 g/mol. Its IUPAC name is ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate
PubChem CID135026606
Molecular FormulaC12H17F2IO4
Molecular Weight390.16 g/mol
Exact Mass390.01
IUPAC Nameethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate
SMILESCCOC(=O)C1(I)CCCC(=O)OC(F)(F)C(C)C1
InChIInChI=1S/C12H17F2IO4/c1-3-18-10(17)11(15)6-4-5-9(16)19-12(13,14)8(2)7-11/h8H,3-7H2,1-2H3
InChIKeyRASWBZZOJJTTOH-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.16
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (2S)-2-hydroxy-5-oxooxolane-2-carboxylate
CID 163095762
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 6-oxo-2-undecyloxane-2-carboxylate
CID 11484210
ethyl 1-methyl-2-oxocyclopentane-1-carboxylate;iodomethane
CID 91535747
diethyl 6-oxooxane-3,3-dicarboxylate
CID 172560862
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl tricyclo[5.2.1.02,6]dec-6-ene-2-carboxylate
CID 22179214
ethyl 2-ethyl-3-methylidene-5-oxooxolane-2-carboxylate
CID 102240656
ethyl 3-methylidene-5-oxo-2-propan-2-yloxolane-2-carboxylate
CID 102240659
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate (CID 135026606) is ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate is CCOC(=O)C1(I)CCCC(=O)OC(F)(F)C(C)C1.
What is the InChIKey of ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate?
The InChIKey is RASWBZZOJJTTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2IO4/c1-3-18-10(17)11(15)6-4-5-9(16)19-12(13,14)8(2)7-11/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate?
ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate has a molecular weight of 390.16 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate is sourced from PubChem (CID 135026606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).