1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate

C13H8F16O2 — CID 139715016

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C13H8F16O2/c1-2-6(30)31-13(28,29)12(26,27)11(24,25)10(22,23)9(20,21)8(18,19)5(14)3-4-7(15,16)17/h2,5H,1,3-4H2
InChIKeyNNAZOSGQYPWATG-UHFFFAOYSA-N
MW500.17 g/mol
LogP6.17
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate (PubChem CID 139715016) has the molecular formula C13H8F16O2 and a molecular weight of 500.17 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
PubChem CID139715016
Molecular FormulaC13H8F16O2
Molecular Weight500.17 g/mol
Exact Mass500.03
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F
InChIInChI=1S/C13H8F16O2/c1-2-6(30)31-13(28,29)12(26,27)11(24,25)10(22,23)9(20,21)8(18,19)5(14)3-4-7(15,16)17/h2,5H,1,3-4H2
InChIKeyNNAZOSGQYPWATG-UHFFFAOYSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.17
LogP ≤ 56.17
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 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate (CID 139715016) is 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate is C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate?
The InChIKey is NNAZOSGQYPWATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F16O2/c1-2-6(30)31-13(28,29)12(26,27)11(24,25)10(22,23)9(20,21)8(18,19)5(14)3-4-7(15,16)17/h2,5H,1,3-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate has a molecular weight of 500.17 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecyl prop-2-enoate is sourced from PubChem (CID 139715016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).