1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid

C19H13F21O4 — CID 173154278

IUPAC1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
SMILESC=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC=C(C)C(=O)O
InChIInChI=1S/C14H5F21O2.C5H8O2/c1-3(2)4(36)37-12(29,14(33,34)35)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(30,31)32;1-3-4(2)5(6)7/h1H2,2H3;3H,1-2H3,(H,6,7)
InChIKeyBZWUQFVENSHCFN-UHFFFAOYSA-N
MW704.27 g/mol
LogP8.38
Rot. Bonds10

About 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid (PubChem CID 173154278) has the molecular formula C19H13F21O4 and a molecular weight of 704.27 g/mol. Its IUPAC name is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid.

Molecular Properties

Compound Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
PubChem CID173154278
Molecular FormulaC19H13F21O4
Molecular Weight704.27 g/mol
Exact Mass704.05
IUPAC Name1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
SMILESC=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC=C(C)C(=O)O
InChIInChI=1S/C14H5F21O2.C5H8O2/c1-3(2)4(36)37-12(29,14(33,34)35)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(30,31)32;1-3-4(2)5(6)7/h1H2,2H3;3H,1-2H3,(H,6,7)
InChIKeyBZWUQFVENSHCFN-UHFFFAOYSA-N
XLogP8.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.27
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid with MolForge

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Related Compounds

1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctan-2-yl 2-methylprop-2-enoate
CID 87173391
1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-4-yl 2-methylprop-2-enoate
CID 141413005
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 161115014
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpent-2-enoate
CID 174528669
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl) 2-methylprop-2-enoate;5,5,5-trifluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pent-2-enoic acid
CID 159792951
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
CID 173460089
2-methylprop-2-enoic acid;1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-octadecafluorononane-1,2-diol
CID 87359737
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylpropanoate
CID 141357674
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
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 11115610

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid?
The IUPAC name of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid (CID 173154278) is 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid.
What is the SMILES notation for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid?
The canonical SMILES for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid is C=C(C)C(=O)OC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.CC=C(C)C(=O)O.
What is the InChIKey of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid?
The InChIKey is BZWUQFVENSHCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5F21O2.C5H8O2/c1-3(2)4(36)37-12(29,14(33,34)35)10(25,26)8(21,22)6(17,18)5(15,16)7(19,20)9(23,24)11(27,28)13(30,31)32;1-3-4(2)5(6)7/h1H2,2H3;3H,1-2H3,(H,6,7).
What are the key properties of 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid?
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid has a molecular weight of 704.27 g/mol, XLogP of 8.38, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid is sourced from PubChem (CID 173154278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).