ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate

C13H21F2IO3 — CID 10894429

IUPACethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
SMILESCCCCCCC(=O)C(F)(F)CC(I)C(=O)OCC
InChIInChI=1S/C13H21F2IO3/c1-3-5-6-7-8-11(17)13(14,15)9-10(16)12(18)19-4-2/h10H,3-9H2,1-2H3
InChIKeyOPYXEIUCXSCQAE-UHFFFAOYSA-N
MW390.21 g/mol
LogP3.92
Rot. Bonds10

About ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate

ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate (PubChem CID 10894429) has the molecular formula C13H21F2IO3 and a molecular weight of 390.21 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
PubChem CID10894429
Molecular FormulaC13H21F2IO3
Molecular Weight390.21 g/mol
Exact Mass390.05
IUPAC Nameethyl 4,4-difluoro-2-iodo-5-oxoundecanoate
SMILESCCCCCCC(=O)C(F)(F)CC(I)C(=O)OCC
InChIInChI=1S/C13H21F2IO3/c1-3-5-6-7-8-11(17)13(14,15)9-10(16)12(18)19-4-2/h10H,3-9H2,1-2H3
InChIKeyOPYXEIUCXSCQAE-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 153324086
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ethyl (4S)-4-amino-2,2-difluorodecanoate
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ethyl 2,2-dimethyl-3-oxooctanoate
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2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
CID 116593074
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate?
The IUPAC name of ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate (CID 10894429) is ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate is CCCCCCC(=O)C(F)(F)CC(I)C(=O)OCC.
What is the InChIKey of ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate?
The InChIKey is OPYXEIUCXSCQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2IO3/c1-3-5-6-7-8-11(17)13(14,15)9-10(16)12(18)19-4-2/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate?
ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate has a molecular weight of 390.21 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-iodo-5-oxoundecanoate is sourced from PubChem (CID 10894429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).