1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate

C8H11F2IO4 — CID 153324086

IUPAC1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
SMILESCCOC(=O)C(F)(F)CC(I)C(=O)OC
InChIInChI=1S/C8H11F2IO4/c1-3-15-7(13)8(9,10)4-5(11)6(12)14-2/h5H,3-4H2,1-2H3
InChIKeyDAOHRDFSXOFWHK-UHFFFAOYSA-N
MW336.07 g/mol
LogP1.55
Rot. Bonds5

About 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate

1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate (PubChem CID 153324086) has the molecular formula C8H11F2IO4 and a molecular weight of 336.07 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
PubChem CID153324086
Molecular FormulaC8H11F2IO4
Molecular Weight336.07 g/mol
Exact Mass335.97
IUPAC Name1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate
SMILESCCOC(=O)C(F)(F)CC(I)C(=O)OC
InChIInChI=1S/C8H11F2IO4/c1-3-15-7(13)8(9,10)4-5(11)6(12)14-2/h5H,3-4H2,1-2H3
InChIKeyDAOHRDFSXOFWHK-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 51.55
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 6-chloro-4,4,6,6-tetrafluoro-2-iodo-5-oxohexanoate
CID 11069190
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
methyl 4,5,5,6,6,6-hexafluoro-2-iodo-4-(trifluoromethyl)hexanoate
CID 153324206
methyl 4,4-difluoro-2-iodo-5-oxo-5-phenylpentanoate
CID 10666693
ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
CID 10894429
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 4-chloro-2,2-difluoro-4-oxobutanoate
CID 139536341
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
1-O-ethyl 5-O-methyl (4S)-4-acetamido-2-acetyl-2-fluoropentanedioate
CID 50900779
ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
ethyl 4-bromo-2,2-difluoro-8-hydroxyoctanoate
CID 162537304
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate (CID 153324086) is 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate is CCOC(=O)C(F)(F)CC(I)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate?
The InChIKey is DAOHRDFSXOFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2IO4/c1-3-15-7(13)8(9,10)4-5(11)6(12)14-2/h5H,3-4H2,1-2H3.
What are the key properties of 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate?
1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate has a molecular weight of 336.07 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2,2-difluoro-4-iodopentanedioate is sourced from PubChem (CID 153324086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).