[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate

C30H14F38O8 — CID 167596936

IUPAC[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate
SMILESC=C(C)C(=O)OC(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H14F38O8/c1-6(2)9(69)75-7(4-73-10(70)15(35,36)19(43,44)23(51,52)25(55,56)27(59,60)29(63,64)65)8(76-12(72)16(37,38)20(45,46)24(53,54)26(57,58)28(61,62)30(66,67)68)5-74-11(71)14(33,34)18(41,42)22(49,50)21(47,48)17(39,40)13(3,31)32/h7-8H,1,4-5H2,2-3H3
InChIKeyFSCXNFAOODLTMQ-UHFFFAOYSA-N
MW1224.36 g/mol
LogP11.78
Rot. Bonds24

About [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate

[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate (PubChem CID 167596936) has the molecular formula C30H14F38O8 and a molecular weight of 1224.36 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate
PubChem CID167596936
Molecular FormulaC30H14F38O8
Molecular Weight1224.36 g/mol
Exact Mass1224.01
IUPAC Name[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate
SMILESC=C(C)C(=O)OC(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H14F38O8/c1-6(2)9(69)75-7(4-73-10(70)15(35,36)19(43,44)23(51,52)25(55,56)27(59,60)29(63,64)65)8(76-12(72)16(37,38)20(45,46)24(53,54)26(57,58)28(61,62)30(66,67)68)5-74-11(71)14(33,34)18(41,42)22(49,50)21(47,48)17(39,40)13(3,31)32/h7-8H,1,4-5H2,2-3H3
InChIKeyFSCXNFAOODLTMQ-UHFFFAOYSA-N
XLogP11.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001224.36
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate with MolForge

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Related Compounds

[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyloxy)-3-(2-methylprop-2-enoyloxy)propyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 134298005
[3,4-bis[(2-fluoro-2-methylpropanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2-fluoro-2-methylpropanoate
CID 134298011
[3,4-bis[(2,2-difluoro-3-methylbutanoyl)oxy]-2-(2-methylprop-2-enoyloxy)butyl] 2,2-difluoro-3-methylbutanoate
CID 134298038
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosan-2-yl 2-methylprop-2-enoate
CID 87776584
2,2-bis(hydroxymethyl)propane-1,3-diol;[(2R,3S)-2,3,4-tris(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 88603957
ethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
CID 526468
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-1-hydroxytridecan-2-yl) 2-methylprop-2-enoate
CID 87169364
(2,2,3,3-tetrafluoro-1-hydroxybutyl) 2-methylprop-2-enoate
CID 21187236
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methylidenedecanoate;methyl 2-methylprop-2-enoate
CID 22556375
2,2,2-trifluoroethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 2748479

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate?
The IUPAC name of [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate (CID 167596936) is [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate.
What is the SMILES notation for [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate?
The canonical SMILES for [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate is C=C(C)C(=O)OC(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate?
The InChIKey is FSCXNFAOODLTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F38O8/c1-6(2)9(69)75-7(4-73-10(70)15(35,36)19(43,44)23(51,52)25(55,56)27(59,60)29(63,64)65)8(76-12(72)16(37,38)20(45,46)24(53,54)26(57,58)28(61,62)30(66,67)68)5-74-11(71)14(33,34)18(41,42)22(49,50)21(47,48)17(39,40)13(3,31)32/h7-8H,1,4-5H2,2-3H3.
What are the key properties of [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate?
[3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate has a molecular weight of 1224.36 g/mol, XLogP of 11.78, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoyloxy)-2,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyloxy)butyl] 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctanoate is sourced from PubChem (CID 167596936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).