[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate

C10H9F9O2 — CID 135351657

IUPAC[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,9(14,15)16)8(12,13)10(17,18)19/h1,3-4H2,2H3
InChIKeyBIGRHQRZIRQGII-UHFFFAOYSA-N
MW332.16 g/mol
LogP3.96
Rot. Bonds5

About [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate

[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate (PubChem CID 135351657) has the molecular formula C10H9F9O2 and a molecular weight of 332.16 g/mol. Its IUPAC name is [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
PubChem CID135351657
Molecular FormulaC10H9F9O2
Molecular Weight332.16 g/mol
Exact Mass332.05
IUPAC Name[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,9(14,15)16)8(12,13)10(17,18)19/h1,3-4H2,2H3
InChIKeyBIGRHQRZIRQGII-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)ethyl 2-methylprop-2-enoate
CID 175028750
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
2-(3,3,3-trifluoropropoxy)ethyl 2-methylprop-2-enoate
CID 121324189
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
[3-hydroxy-3-methyl-5-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 122518361
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
CID 86639890
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937

Frequently Asked Questions

What is the IUPAC name of [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?
The IUPAC name of [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate (CID 135351657) is [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?
The InChIKey is BIGRHQRZIRQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F9O2/c1-5(2)6(20)21-4-3-7(11,9(14,15)16)8(12,13)10(17,18)19/h1,3-4H2,2H3.
What are the key properties of [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate?
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate has a molecular weight of 332.16 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135351657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).