1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate

C12H9F13O2 — CID 54400013

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C12H9F13O2/c1-4(2)6(26)27-12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(14,15)5(3)13/h5H,1H2,2-3H3
InChIKeyVMSUQHVTWIOWEX-UHFFFAOYSA-N
MW432.18 g/mol
LogP5.23
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate (PubChem CID 54400013) has the molecular formula C12H9F13O2 and a molecular weight of 432.18 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
PubChem CID54400013
Molecular FormulaC12H9F13O2
Molecular Weight432.18 g/mol
Exact Mass432.04
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C12H9F13O2/c1-4(2)6(26)27-12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(14,15)5(3)13/h5H,1H2,2-3H3
InChIKeyVMSUQHVTWIOWEX-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.18
LogP ≤ 55.23
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'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate with MolForge

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Related Compounds

(1,1,2,2,3,3,4,4,5,5,6,6,8,8,8-pentadecafluoro-7-methyloctyl) 2-methylprop-2-enoate
CID 142711382
(1,1,2,2,3,3-hexafluoro-4-methylpentyl) 2-methylprop-2-enoate
CID 150017799
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
CID 71374003
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11-henicosafluorododecyl prop-2-enoate
CID 87290750
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9-heptadecafluorodecyl prop-2-enoate
CID 18679053
[1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoro-8-(2,2,2-trifluoroethyl)undecyl] 2-methylprop-2-enoate
CID 151782399
(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
CID 139631410
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate (CID 54400013) is 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate?
The InChIKey is VMSUQHVTWIOWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F13O2/c1-4(2)6(26)27-12(24,25)11(22,23)10(20,21)9(18,19)8(16,17)7(14,15)5(3)13/h5H,1H2,2-3H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate has a molecular weight of 432.18 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctyl 2-methylprop-2-enoate is sourced from PubChem (CID 54400013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).