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

C18H15F17O5 — CID 162207507

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.C=CC(=O)OCCO
InChIInChI=1S/C13H7F17O2.C5H8O3/c1-2-5(31)32-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)6(14,15)3-4-7(16,17)18;1-2-5(7)8-4-3-6/h2H,1,3-4H2;2,6H,1,3-4H2
InChIKeyZSJYSSPNWRGQMQ-UHFFFAOYSA-N
MW634.28 g/mol
LogP6.17
Rot. Bonds13

About 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

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 (PubChem CID 162207507) has the molecular formula C18H15F17O5 and a molecular weight of 634.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
PubChem CID162207507
Molecular FormulaC18H15F17O5
Molecular Weight634.28 g/mol
Exact Mass634.06
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.C=CC(=O)OCCO
InChIInChI=1S/C13H7F17O2.C5H8O3/c1-2-5(31)32-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)6(14,15)3-4-7(16,17)18;1-2-5(7)8-4-3-6/h2H,1,3-4H2;2,6H,1,3-4H2
InChIKeyZSJYSSPNWRGQMQ-UHFFFAOYSA-N
XLogP6.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.28
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate with MolForge

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Related Compounds

(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-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
1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-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
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl prop-2-enoate
CID 52991911
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
CID 89413806
1,1,2,2,3,3,4,4,5,8,8,8-dodecafluorooctyl prop-2-enoate
CID 87435634
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-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.C=CC(=O)OCCO.
What is the InChIKey of 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?
The InChIKey is ZSJYSSPNWRGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F17O2.C5H8O3/c1-2-5(31)32-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)6(14,15)3-4-7(16,17)18;1-2-5(7)8-4-3-6/h2H,1,3-4H2;2,6H,1,3-4H2.
What are the key properties of 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?
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 has a molecular weight of 634.28 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 162207507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).