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

C16H9F21O2 — CID 174528669

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-methylpent-2-enoate
SMILESCCC=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
InChIInChI=1S/C16H9F21O2/c1-3-4-5(2)6(38)39-14(31,16(35,36)37)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)15(32,33)34/h4H,3H2,1-2H3
InChIKeyWFIDUZZQJJRPFD-UHFFFAOYSA-N
MW632.20 g/mol
LogP8.12
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-methylpent-2-enoate

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 (PubChem CID 174528669) has the molecular formula C16H9F21O2 and a molecular weight of 632.20 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-methylpent-2-enoate.

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-methylpent-2-enoate
PubChem CID174528669
Molecular FormulaC16H9F21O2
Molecular Weight632.20 g/mol
Exact Mass632.03
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-methylpent-2-enoate
SMILESCCC=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
InChIInChI=1S/C16H9F21O2/c1-3-4-5(2)6(38)39-14(31,16(35,36)37)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)15(32,33)34/h4H,3H2,1-2H3
InChIKeyWFIDUZZQJJRPFD-UHFFFAOYSA-N
XLogP8.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.20
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
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
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecan-2-yl 2-methylprop-2-enoate;2-methylbut-2-enoic acid
CID 173154278
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
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 2-chloropent-2-enoate
CID 175049393
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
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
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)but-1-en-1-ol
CID 173171355
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
CID 175381852
ethyl (E)-2-methylpent-2-enoate
CID 6436311
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate
CID 174821254

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-methylpent-2-enoate?
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-methylpent-2-enoate (CID 174528669) 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-methylpent-2-enoate.
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-methylpent-2-enoate?
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-methylpent-2-enoate is CCC=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.
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-methylpent-2-enoate?
The InChIKey is WFIDUZZQJJRPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F21O2/c1-3-4-5(2)6(38)39-14(31,16(35,36)37)12(27,28)10(23,24)8(19,20)7(17,18)9(21,22)11(25,26)13(29,30)15(32,33)34/h4H,3H2,1-2H3.
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-methylpent-2-enoate?
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 has a molecular weight of 632.20 g/mol, XLogP of 8.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 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-methylpent-2-enoate is sourced from PubChem (CID 174528669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).