1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate

C11H8F12O2 — CID 71374003

IUPAC1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C11H8F12O2/c1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h5H,1,3H2,2H3
InChIKeySMGIMBKCWODARY-UHFFFAOYSA-N
MW400.16 g/mol
LogP4.89
Rot. Bonds7

About 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate

1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate (PubChem CID 71374003) has the molecular formula C11H8F12O2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
PubChem CID71374003
Molecular FormulaC11H8F12O2
Molecular Weight400.16 g/mol
Exact Mass400.03
IUPAC Name1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F
InChIInChI=1S/C11H8F12O2/c1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h5H,1,3H2,2H3
InChIKeySMGIMBKCWODARY-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.16
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate (CID 71374003) is 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
The InChIKey is SMGIMBKCWODARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12O2/c1-4(2)6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-7(13,14)15/h5H,1,3H2,2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate?
1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate has a molecular weight of 400.16 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,7,7,7-dodecafluoroheptyl 2-methylprop-2-enoate is sourced from PubChem (CID 71374003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).