(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate

C15H12F16O3 — CID 151340565

IUPAC(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
SMILESC=CC(=O)OC(O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H12F16O3/c1-2-6(32)34-7(33)4-3-5-9(18,19)11(22,23)13(26,27)15(30,31)14(28,29)12(24,25)10(20,21)8(16)17/h2,7-8,33H,1,3-5H2
InChIKeyOKJQILKHOOXTQE-UHFFFAOYSA-N
MW544.23 g/mol
LogP5.92
Rot. Bonds13

About (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate

(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate (PubChem CID 151340565) has the molecular formula C15H12F16O3 and a molecular weight of 544.23 g/mol. Its IUPAC name is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate.

Molecular Properties

Compound Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
PubChem CID151340565
Molecular FormulaC15H12F16O3
Molecular Weight544.23 g/mol
Exact Mass544.05
IUPAC Name(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate
SMILESC=CC(=O)OC(O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C15H12F16O3/c1-2-6(32)34-7(33)4-3-5-9(18,19)11(22,23)13(26,27)15(30,31)14(28,29)12(24,25)10(20,21)8(16)17/h2,7-8,33H,1,3-5H2
InChIKeyOKJQILKHOOXTQE-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.23
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(6,6,7,7,8,8,9,9,10,10,11,11-dodecafluoro-1-hydroxyundecyl) prop-2-enoate
CID 150825127
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-icosafluoro-1-hydroxy-12-(trifluoromethyl)tridecyl] prop-2-enoate
CID 151526100
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-heptadecafluorononyl prop-2-enoate
CID 22465163
1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl prop-2-enoate
CID 91461694
[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
CID 152734803
[4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-3-(trifluoromethyl)nonyl] prop-2-enoate
CID 58729239
1-hydroxyoctyl prop-2-enoate
CID 22340227
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
9-(2-ethenoxyethoxy)-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorononane
CID 102450340
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluorododecane-1,2-diol
CID 139989478
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527

Frequently Asked Questions

What is the IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate?
The IUPAC name of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate (CID 151340565) is (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate.
What is the SMILES notation for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate?
The canonical SMILES for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate is C=CC(=O)OC(O)CCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate?
The InChIKey is OKJQILKHOOXTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F16O3/c1-2-6(32)34-7(33)4-3-5-9(18,19)11(22,23)13(26,27)15(30,31)14(28,29)12(24,25)10(20,21)8(16)17/h2,7-8,33H,1,3-5H2.
What are the key properties of (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate?
(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate has a molecular weight of 544.23 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-hexadecafluoro-1-hydroxydodecyl) prop-2-enoate is sourced from PubChem (CID 151340565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).