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

C19H15F21O2 — CID 175788473

IUPAC5,5,6,6,7,7,8,8,9,9,10,10,11,11,13,13,15,15,16,16,16-henicosafluorohexadecyl prop-2-enoate
SMILESC=CC(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F21O2/c1-2-9(41)42-6-4-3-5-11(22,23)14(28,29)16(32,33)18(36,37)17(34,35)15(30,31)12(24,25)7-10(20,21)8-13(26,27)19(38,39)40/h2H,1,3-8H2
InChIKeyKXKPZNAUXRCJRZ-UHFFFAOYSA-N
MW674.28 g/mol
LogP8.95
Rot. Bonds16

About 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

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 (PubChem CID 175788473) has the molecular formula C19H15F21O2 and a molecular weight of 674.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,13,13,15,15,16,16,16-henicosafluorohexadecyl prop-2-enoate
PubChem CID175788473
Molecular FormulaC19H15F21O2
Molecular Weight674.28 g/mol
Exact Mass674.07
IUPAC Name5,5,6,6,7,7,8,8,9,9,10,10,11,11,13,13,15,15,16,16,16-henicosafluorohexadecyl prop-2-enoate
SMILESC=CC(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C19H15F21O2/c1-2-9(41)42-6-4-3-5-11(22,23)14(28,29)16(32,33)18(36,37)17(34,35)15(30,31)12(24,25)7-10(20,21)8-13(26,27)19(38,39)40/h2H,1,3-8H2
InChIKeyKXKPZNAUXRCJRZ-UHFFFAOYSA-N
XLogP8.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.28
LogP ≤ 58.95
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

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
7,7,8,8,9,9,10,10,10-nonafluorodecyl prop-2-enoate
CID 118106898
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
[7-(difluoromethyl)-3,3,4,4,5,5,6,6,7,8,8,8-dodecafluorooctyl] prop-2-enoate
CID 172511249
(3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-8-prop-2-enoyloxyoctyl) prop-2-enoate
CID 175891344
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
CID 87121766
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
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
[5,5-di(prop-2-enoyl)-9-prop-2-enoyloxynonyl] prop-2-enoate
CID 159187319

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KXKPZNAUXRCJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F21O2/c1-2-9(41)42-6-4-3-5-11(22,23)14(28,29)16(32,33)18(36,37)17(34,35)15(30,31)12(24,25)7-10(20,21)8-13(26,27)19(38,39)40/h2H,1,3-8H2.
What are the key properties of 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?
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 has a molecular weight of 674.28 g/mol, XLogP of 8.95, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,9,9,10,10,11,11,13,13,15,15,16,16,16-henicosafluorohexadecyl prop-2-enoate is sourced from PubChem (CID 175788473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).