5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate

C13H11F13O2 — CID 52991911

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O2/c1-2-7(27)28-6-4-3-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2
InChIKeyUOJGGAYAADUVAH-UHFFFAOYSA-N
MW446.20 g/mol
LogP5.62
Rot. Bonds10

About 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate

5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate (PubChem CID 52991911) has the molecular formula C13H11F13O2 and a molecular weight of 446.20 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
PubChem CID52991911
Molecular FormulaC13H11F13O2
Molecular Weight446.20 g/mol
Exact Mass446.06
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
SMILESC=CC(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H11F13O2/c1-2-7(27)28-6-4-3-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2
InChIKeyUOJGGAYAADUVAH-UHFFFAOYSA-N
XLogP5.62
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 ≤ 55.62
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'}

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Related Compounds

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
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
5,5,6,6,7,7,8,8,9,9,10,10,11,11,13,13,15,15,16,16,16-henicosafluorohexadecyl prop-2-enoate
CID 175788473
11-[4-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]phenoxy]undecyl prop-2-enoate
CID 101418978
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2,2,3,3-tetrafluoro-5-prop-2-enoyloxypentanoate
CID 88526302
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
2-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexylsulfonyl)ethyl prop-2-enoate
CID 140831611
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl carbonate
CID 158963713
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate?
The IUPAC name of 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate (CID 52991911) is 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate.
What is the SMILES notation for 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate?
The canonical SMILES for 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate is C=CC(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate?
The InChIKey is UOJGGAYAADUVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F13O2/c1-2-7(27)28-6-4-3-5-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2H,1,3-6H2.
What are the key properties of 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate?
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate has a molecular weight of 446.20 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate is sourced from PubChem (CID 52991911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).