[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate

C12H11F11O3 — CID 139680979

IUPAC[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F11O3/c1-6(5-25-2)7(24)26-4-3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h1,3-5H2,2H3
InChIKeyKTIUDNFGKQJCPZ-UHFFFAOYSA-N
MW412.20 g/mol
LogP4.23
Rot. Bonds8

About [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate

[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 139680979) has the molecular formula C12H11F11O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID139680979
Molecular FormulaC12H11F11O3
Molecular Weight412.20 g/mol
Exact Mass412.05
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F11O3/c1-6(5-25-2)7(24)26-4-3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h1,3-5H2,2H3
InChIKeyKTIUDNFGKQJCPZ-UHFFFAOYSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.20
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate with MolForge

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Related Compounds

[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-aminoethyl 2-(methoxymethyl)prop-2-enoate
CID 174463853
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
CID 20678086
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
CID 59449605
CID 59449605
ethyl 2-(methoxymethyl)prop-2-enoate
CID 20770134
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
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
[6,6,7,7,8,9,9,9-octafluoro-1-hydroxy-8-(trifluoromethyl)nonan-2-yl] 2-methylprop-2-enoate
CID 139912991
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
1,1,1,2,2,3,3,4,5,5-decafluoro-7-methoxy-4-(trifluoromethyl)heptane
CID 170095797

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate (CID 139680979) is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is KTIUDNFGKQJCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F11O3/c1-6(5-25-2)7(24)26-4-3-8(13,14)10(16,17)9(15,11(18,19)20)12(21,22)23/h1,3-5H2,2H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate?
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 412.20 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 139680979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).