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

C12H21F2IO2 — CID 153324359

IUPACmethyl 3-ethyl-2,2-difluoro-4-iodononanoate
SMILESCCCCCC(I)C(CC)C(F)(F)C(=O)OC
InChIInChI=1S/C12H21F2IO2/c1-4-6-7-8-10(15)9(5-2)12(13,14)11(16)17-3/h9-10H,4-8H2,1-3H3
InChIKeyUOGSCDCHYFXJCQ-UHFFFAOYSA-N
MW362.20 g/mol
LogP4.20
Rot. Bonds8

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

methyl 3-ethyl-2,2-difluoro-4-iodononanoate (PubChem CID 153324359) has the molecular formula C12H21F2IO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is methyl 3-ethyl-2,2-difluoro-4-iodononanoate.

Molecular Properties

Compound Namemethyl 3-ethyl-2,2-difluoro-4-iodononanoate
PubChem CID153324359
Molecular FormulaC12H21F2IO2
Molecular Weight362.20 g/mol
Exact Mass362.06
IUPAC Namemethyl 3-ethyl-2,2-difluoro-4-iodononanoate
SMILESCCCCCC(I)C(CC)C(F)(F)C(=O)OC
InChIInChI=1S/C12H21F2IO2/c1-4-6-7-8-10(15)9(5-2)12(13,14)11(16)17-3/h9-10H,4-8H2,1-3H3
InChIKeyUOGSCDCHYFXJCQ-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.20
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

ethyl 3-ethyl-2,2-difluoro-4-iodononanoate
CID 153324128
3-ethyl-1,1,1,2,2-pentafluoro-4-iododecane
CID 151146278
ethyl 2,2-difluoro-4-iodo-3-methylundecanoate
CID 153324362
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
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
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2,2-difluoro-4-iodononanoate?
The IUPAC name of methyl 3-ethyl-2,2-difluoro-4-iodononanoate (CID 153324359) is methyl 3-ethyl-2,2-difluoro-4-iodononanoate.
What is the SMILES notation for methyl 3-ethyl-2,2-difluoro-4-iodononanoate?
The canonical SMILES for methyl 3-ethyl-2,2-difluoro-4-iodononanoate is CCCCCC(I)C(CC)C(F)(F)C(=O)OC.
What is the InChIKey of methyl 3-ethyl-2,2-difluoro-4-iodononanoate?
The InChIKey is UOGSCDCHYFXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2IO2/c1-4-6-7-8-10(15)9(5-2)12(13,14)11(16)17-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 3-ethyl-2,2-difluoro-4-iodononanoate?
methyl 3-ethyl-2,2-difluoro-4-iodononanoate has a molecular weight of 362.20 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2,2-difluoro-4-iodononanoate is sourced from PubChem (CID 153324359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).