1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate

C11H8F12O2 — CID 87435634

IUPAC1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C11H8F12O2/c1-2-6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-4-7(13,14)15/h2,5H,1,3-4H2
InChIKeyORLYRPLCSSRPGF-UHFFFAOYSA-N
MW400.16 g/mol
LogP4.89
Rot. Bonds8

About 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate

1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate (PubChem CID 87435634) has the molecular formula C11H8F12O2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
PubChem CID87435634
Molecular FormulaC11H8F12O2
Molecular Weight400.16 g/mol
Exact Mass400.03
IUPAC Name1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C11H8F12O2/c1-2-6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-4-7(13,14)15/h2,5H,1,3-4H2
InChIKeyORLYRPLCSSRPGF-UHFFFAOYSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
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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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
CID 139715016
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,12,12,12-icosafluorododecyl prop-2-enoate
CID 141062357
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
CID 175790972
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,10-nonadecafluorodecyl prop-2-enoate
CID 87227707
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
(1,1,2,2,3,5,5,5-octafluoro-3-methylpentyl) prop-2-enoate
CID 175460309
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
CID 162207507
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate (CID 87435634) is 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate?
The InChIKey is ORLYRPLCSSRPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F12O2/c1-2-6(24)25-11(22,23)10(20,21)9(18,19)8(16,17)5(12)3-4-7(13,14)15/h2,5H,1,3-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate has a molecular weight of 400.16 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate is sourced from PubChem (CID 87435634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).