1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate

C13H11F13O2 — CID 175790972

IUPAC1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C13H11F13O2/c1-2-7(27)28-13(25,26)12(23,24)11(21,22)10(19,20)8(14,15)5-3-4-6-9(16,17)18/h2H,1,3-6H2
InChIKeyARTOVPWSBJBDQU-UHFFFAOYSA-N
MW446.20 g/mol
LogP5.97
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate

1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate (PubChem CID 175790972) has the molecular formula C13H11F13O2 and a molecular weight of 446.20 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
PubChem CID175790972
Molecular FormulaC13H11F13O2
Molecular Weight446.20 g/mol
Exact Mass446.06
IUPAC Name1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F
InChIInChI=1S/C13H11F13O2/c1-2-7(27)28-13(25,26)12(23,24)11(21,22)10(19,20)8(14,15)5-3-4-6-9(16,17)18/h2H,1,3-6H2
InChIKeyARTOVPWSBJBDQU-UHFFFAOYSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.20
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,10-nonadecafluorodecyl prop-2-enoate
CID 87227707
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
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
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
CID 87435634
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-henicosafluorononadecyl prop-2-enoate
CID 175938284
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate (CID 175790972) is 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate?
The InChIKey is ARTOVPWSBJBDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O2/c1-2-7(27)28-13(25,26)12(23,24)11(21,22)10(19,20)8(14,15)5-3-4-6-9(16,17)18/h2H,1,3-6H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate has a molecular weight of 446.20 g/mol, XLogP of 5.97, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate is sourced from PubChem (CID 175790972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).