methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate

C10H17F2IO2 — CID 153324326

IUPACmethyl 4-ethyl-2,2-difluoro-4-iodoheptanoate
SMILESCCCC(I)(CC)CC(F)(F)C(=O)OC
InChIInChI=1S/C10H17F2IO2/c1-4-6-9(13,5-2)7-10(11,12)8(14)15-3/h4-7H2,1-3H3
InChIKeyMEVYQYGDOUNTJQ-UHFFFAOYSA-N
MW334.14 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate

methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate (PubChem CID 153324326) has the molecular formula C10H17F2IO2 and a molecular weight of 334.14 g/mol. Its IUPAC name is methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate.

Molecular Properties

Compound Namemethyl 4-ethyl-2,2-difluoro-4-iodoheptanoate
PubChem CID153324326
Molecular FormulaC10H17F2IO2
Molecular Weight334.14 g/mol
Exact Mass334.02
IUPAC Namemethyl 4-ethyl-2,2-difluoro-4-iodoheptanoate
SMILESCCCC(I)(CC)CC(F)(F)C(=O)OC
InChIInChI=1S/C10H17F2IO2/c1-4-6-9(13,5-2)7-10(11,12)8(14)15-3/h4-7H2,1-3H3
InChIKeyMEVYQYGDOUNTJQ-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.14
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2-difluoroheptadecanoate
CID 150501536
dimethyl 2-bromo-4,4-difluoro-2-methylpentanedioate
CID 155658067
methyl 2,2-difluorodecanoate
CID 22025599
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543
methyl 2-amino-2-ethylpentanoate
CID 88885307
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate
CID 89205198
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl 2-amino-2-fluorobutanoate;hydrochloride
CID 142778169
methyl 2-methyl-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoate
CID 113463047
methyl 2-(ethylamino)-2-methylpentanoate
CID 60788198

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate?
The IUPAC name of methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate (CID 153324326) is methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate.
What is the SMILES notation for methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate?
The canonical SMILES for methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate is CCCC(I)(CC)CC(F)(F)C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate?
The InChIKey is MEVYQYGDOUNTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2IO2/c1-4-6-9(13,5-2)7-10(11,12)8(14)15-3/h4-7H2,1-3H3.
What are the key properties of methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate?
methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate has a molecular weight of 334.14 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2,2-difluoro-4-iodoheptanoate is sourced from PubChem (CID 153324326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).