ethyl 3-ethyl-2,2-difluoro-4-iodononanoate

C13H23F2IO2 — CID 153324128

IUPACethyl 3-ethyl-2,2-difluoro-4-iodononanoate
SMILESCCCCCC(I)C(CC)C(F)(F)C(=O)OCC
InChIInChI=1S/C13H23F2IO2/c1-4-7-8-9-11(16)10(5-2)13(14,15)12(17)18-6-3/h10-11H,4-9H2,1-3H3
InChIKeyPUPUBXYPDHVZQH-UHFFFAOYSA-N
MW376.23 g/mol
LogP4.59
Rot. Bonds9

About ethyl 3-ethyl-2,2-difluoro-4-iodononanoate

ethyl 3-ethyl-2,2-difluoro-4-iodononanoate (PubChem CID 153324128) has the molecular formula C13H23F2IO2 and a molecular weight of 376.23 g/mol. Its IUPAC name is ethyl 3-ethyl-2,2-difluoro-4-iodononanoate.

Molecular Properties

Compound Nameethyl 3-ethyl-2,2-difluoro-4-iodononanoate
PubChem CID153324128
Molecular FormulaC13H23F2IO2
Molecular Weight376.23 g/mol
Exact Mass376.07
IUPAC Nameethyl 3-ethyl-2,2-difluoro-4-iodononanoate
SMILESCCCCCC(I)C(CC)C(F)(F)C(=O)OCC
InChIInChI=1S/C13H23F2IO2/c1-4-7-8-9-11(16)10(5-2)13(14,15)12(17)18-6-3/h10-11H,4-9H2,1-3H3
InChIKeyPUPUBXYPDHVZQH-UHFFFAOYSA-N
XLogP4.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.23
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethyl-2,2-difluoro-4-iodononanoate
CID 153324359
ethyl 2,2-difluoro-4-iodo-3-methylundecanoate
CID 153324362
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301
ethyl 2-ethyldocosanoate
CID 175304380
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
7-ethyl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctadecane
CID 151414921
6-ethyl-1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodotetradecane
CID 153324190
ethyl (2R)-2-fluoroheptanoate
CID 102068873
ethyl 3-(benzenesulfinyl)-2,2-difluorooctanoate
CID 10958527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2,2-difluoro-4-iodononanoate?
The IUPAC name of ethyl 3-ethyl-2,2-difluoro-4-iodononanoate (CID 153324128) is ethyl 3-ethyl-2,2-difluoro-4-iodononanoate.
What is the SMILES notation for ethyl 3-ethyl-2,2-difluoro-4-iodononanoate?
The canonical SMILES for ethyl 3-ethyl-2,2-difluoro-4-iodononanoate is CCCCCC(I)C(CC)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 3-ethyl-2,2-difluoro-4-iodononanoate?
The InChIKey is PUPUBXYPDHVZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2IO2/c1-4-7-8-9-11(16)10(5-2)13(14,15)12(17)18-6-3/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 3-ethyl-2,2-difluoro-4-iodononanoate?
ethyl 3-ethyl-2,2-difluoro-4-iodononanoate has a molecular weight of 376.23 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2,2-difluoro-4-iodononanoate is sourced from PubChem (CID 153324128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).