[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate

C27H9F25O2 — CID 150764571

IUPAC[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(c1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2)C(F)(F)F
InChIInChI=1S/C27H9F25O2/c1-5(2)18(53)54-4-3-19(35,36)22(40,41)24(44,45)26(48,49)25(46,47)23(42,43)21(39,27(50,51)52)10-8-6(11(28)15(32)14(10)31)7-9(20(8,37)38)13(30)17(34)16(33)12(7)29/h1,3-4H2,2H3
InChIKeyJYNRMBYCNMLWIT-UHFFFAOYSA-N
MW840.32 g/mol
LogP10.83
Rot. Bonds11

About [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate

[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate (PubChem CID 150764571) has the molecular formula C27H9F25O2 and a molecular weight of 840.32 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate
PubChem CID150764571
Molecular FormulaC27H9F25O2
Molecular Weight840.32 g/mol
Exact Mass840.02
IUPAC Name[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(c1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2)C(F)(F)F
InChIInChI=1S/C27H9F25O2/c1-5(2)18(53)54-4-3-19(35,36)22(40,41)24(44,45)26(48,49)25(46,47)23(42,43)21(39,27(50,51)52)10-8-6(11(28)15(32)14(10)31)7-9(20(8,37)38)13(30)17(34)16(33)12(7)29/h1,3-4H2,2H3
InChIKeyJYNRMBYCNMLWIT-UHFFFAOYSA-N
XLogP10.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.32
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] 2-methylprop-2-enoate
CID 2776206
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-octadecafluoroundecyl 2-methylprop-2-enoate
CID 54159363
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethylsulfonyl)hexyl] 2-methylprop-2-enoate
CID 122423662
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfinic acid
CID 86639890
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
[2,2,3,3,4,4,5,5,6,6-decafluoro-7-(2-methylprop-2-enoyloxy)heptyl] 2-methylprop-2-enoate
CID 87083622
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
CID 20678086

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate (CID 150764571) is [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(c1c(F)c(F)c(F)c2c1C(F)(F)c1c(F)c(F)c(F)c(F)c1-2)C(F)(F)F.
What is the InChIKey of [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate?
The InChIKey is JYNRMBYCNMLWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H9F25O2/c1-5(2)18(53)54-4-3-19(35,36)22(40,41)24(44,45)26(48,49)25(46,47)23(42,43)21(39,27(50,51)52)10-8-6(11(28)15(32)14(10)31)7-9(20(8,37)38)13(30)17(34)16(33)12(7)29/h1,3-4H2,2H3.
What are the key properties of [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate?
[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate has a molecular weight of 840.32 g/mol, XLogP of 10.83, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(2,3,4,5,6,7,8,9,9-nonafluorofluoren-1-yl)decyl] 2-methylprop-2-enoate is sourced from PubChem (CID 150764571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).