methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate

C9H3F13O3 — CID 11058590

IUPACmethyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9H3F13O3/c1-24-4(23)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)25-3(12)2(10)11/h1H3
InChIKeyQHQSQYHPVPEXSY-UHFFFAOYSA-N
MW406.09 g/mol
LogP4.35
Rot. Bonds7

About methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate

methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate (PubChem CID 11058590) has the molecular formula C9H3F13O3 and a molecular weight of 406.09 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
PubChem CID11058590
Molecular FormulaC9H3F13O3
Molecular Weight406.09 g/mol
Exact Mass405.99
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9H3F13O3/c1-24-4(23)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)25-3(12)2(10)11/h1H3
InChIKeyQHQSQYHPVPEXSY-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.09
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate with MolForge

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Related Compounds

methyl 2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoate
CID 11403991
2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoyl fluoride
CID 100950644
2,2,3,3,4,4,5,5,6,6-decafluoro-N-methyl-6-(1,2,2-trifluoroethenoxy)hexanamide
CID 175997151
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-8-(1,2,2-trifluoroethenoxy)octane
CID 19837350
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluoro-31-(1,2,2-trifluoroethenoxy)hentriacontane
CID 175893093
1,1,2,2,3,3,4,4-octafluoro-1-(1,2,2-trifluoroethenoxy)pentane
CID 88551399
2,2,3,3,4,4-hexafluoro-4-(1,2,2-trifluoroethenoxy)butanoyl chloride
CID 131719956
methyl 2,2,3,3,4,4,6,7,7-nonafluoro-5-oxohept-6-enoate
CID 20541670
1,1,2,2,3,3,4,4,5,5-decafluoro-5-(1,2,2-trifluoroethenoxy)pentane-1-sulfonyl fluoride
CID 175997144
1,1,2,3,3,4,4,5,5-nonafluoro-5-(1,2,2-trifluoroethenoxy)pent-1-ene
CID 14496010

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate (CID 11058590) is methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate?
The InChIKey is QHQSQYHPVPEXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F13O3/c1-24-4(23)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)25-3(12)2(10)11/h1H3.
What are the key properties of methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate?
methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate has a molecular weight of 406.09 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,6,6-decafluoro-6-(1,2,2-trifluoroethenoxy)hexanoate is sourced from PubChem (CID 11058590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).