ethyl 2,2-difluoro-4-iodo-3-methylundecanoate

C14H25F2IO2 — CID 153324362

IUPACethyl 2,2-difluoro-4-iodo-3-methylundecanoate
SMILESCCCCCCCC(I)C(C)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H25F2IO2/c1-4-6-7-8-9-10-12(17)11(3)14(15,16)13(18)19-5-2/h11-12H,4-10H2,1-3H3
InChIKeyPZBMYACSNSLABM-UHFFFAOYSA-N
MW390.25 g/mol
LogP4.99
Rot. Bonds10

About ethyl 2,2-difluoro-4-iodo-3-methylundecanoate

ethyl 2,2-difluoro-4-iodo-3-methylundecanoate (PubChem CID 153324362) has the molecular formula C14H25F2IO2 and a molecular weight of 390.25 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-iodo-3-methylundecanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-iodo-3-methylundecanoate
PubChem CID153324362
Molecular FormulaC14H25F2IO2
Molecular Weight390.25 g/mol
Exact Mass390.09
IUPAC Nameethyl 2,2-difluoro-4-iodo-3-methylundecanoate
SMILESCCCCCCCC(I)C(C)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H25F2IO2/c1-4-6-7-8-9-10-12(17)11(3)14(15,16)13(18)19-5-2/h11-12H,4-10H2,1-3H3
InChIKeyPZBMYACSNSLABM-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 54.99
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
ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
ethyl 4-amino-2,2-difluorodecanoate;hydrochloride
CID 78166301
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
methyl 3-ethyl-2,2-difluoro-4-iodononanoate
CID 153324359
1,1,1,2,2,3-hexafluoro-5-iodo-4-methyl-3-(trifluoromethyl)pentadecane
CID 150274248
1,1,1,2,2,3,3,4-octafluoro-6-iodo-5-methyl-4-(trifluoromethyl)pentadecane
CID 153324172
ethyl 2-ethyldocosanoate
CID 175304380
nonan-2-amine;2,2,2-trifluoroacetic acid
CID 154996434
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-iodo-3-methylundecanoate?
The IUPAC name of ethyl 2,2-difluoro-4-iodo-3-methylundecanoate (CID 153324362) is ethyl 2,2-difluoro-4-iodo-3-methylundecanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-iodo-3-methylundecanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-iodo-3-methylundecanoate is CCCCCCCC(I)C(C)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-4-iodo-3-methylundecanoate?
The InChIKey is PZBMYACSNSLABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2IO2/c1-4-6-7-8-9-10-12(17)11(3)14(15,16)13(18)19-5-2/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-4-iodo-3-methylundecanoate?
ethyl 2,2-difluoro-4-iodo-3-methylundecanoate has a molecular weight of 390.25 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-iodo-3-methylundecanoate is sourced from PubChem (CID 153324362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).