ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate

C10H10F9IO2 — CID 153324107

IUPACethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
SMILESCCOC(=O)C(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F9IO2/c1-3-22-5(21)6(2,20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-4H2,1-2H3
InChIKeyXHPCTYYBGLATBE-UHFFFAOYSA-N
MW460.07 g/mol
LogP4.60
Rot. Bonds6

About ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate

ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate (PubChem CID 153324107) has the molecular formula C10H10F9IO2 and a molecular weight of 460.07 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
PubChem CID153324107
Molecular FormulaC10H10F9IO2
Molecular Weight460.07 g/mol
Exact Mass459.96
IUPAC Nameethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate
SMILESCCOC(=O)C(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F9IO2/c1-3-22-5(21)6(2,20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-4H2,1-2H3
InChIKeyXHPCTYYBGLATBE-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 54.60
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2,6,6,7,7,8,8,9,9,9-undecafluorononanoate
CID 19082567
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
2,2,3,3,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-fluoro-2-methylbutanoate
CID 58881419
ethyl 2,3,3,4,4,5,5,6,6,7,7,7-dodecafluoro-2-(trifluoromethyl)heptanoate
CID 174510530
ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyltellanyl)-2-methylpropanoate
CID 132992605
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556
1,1,1,2,2,3,3,4,4-nonafluoro-6-iodo-6-methylheptane
CID 153324351
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-hentetracontafluoro-2-methylidenetricosanoate
CID 54135075
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoate
CID 54406577
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methylidenetridecanoate
CID 54321741

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate (CID 153324107) is ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate is CCOC(=O)C(C)(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate?
The InChIKey is XHPCTYYBGLATBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F9IO2/c1-3-22-5(21)6(2,20)4-7(11,12)8(13,14)9(15,16)10(17,18)19/h3-4H2,1-2H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate?
ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate has a molecular weight of 460.07 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodo-2-methylheptanoate is sourced from PubChem (CID 153324107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).