3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid

C16HF27O4 — CID 173079880

IUPAC3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(=C(F)C(F)(F)C(F)(F)OC(=O)C(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)C(F)(F)F
InChIInChI=1S/C16HF27O4/c17-2(1(3(44)45)7(22,23)24)5(18,19)16(42,43)47-4(46)6(20,21)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)41/h(H,44,45)
InChIKeySOPBBXCJMSGMPN-UHFFFAOYSA-N
MW770.13 g/mol
LogP8.27
Rot. Bonds12

About 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid

3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid (PubChem CID 173079880) has the molecular formula C16HF27O4 and a molecular weight of 770.13 g/mol. Its IUPAC name is 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid
PubChem CID173079880
Molecular FormulaC16HF27O4
Molecular Weight770.13 g/mol
Exact Mass769.94
IUPAC Name3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(=C(F)C(F)(F)C(F)(F)OC(=O)C(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)C(F)(F)F
InChIInChI=1S/C16HF27O4/c17-2(1(3(44)45)7(22,23)24)5(18,19)16(42,43)47-4(46)6(20,21)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)41/h(H,44,45)
InChIKeySOPBBXCJMSGMPN-UHFFFAOYSA-N
XLogP8.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.13
LogP ≤ 58.27
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 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 172777166
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
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
CID 173101382
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexaneperoxoic acid
CID 14492204
[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate
CID 15353743
3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 173018130
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
CID 163324832
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid (CID 173079880) is 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid is O=C(O)C(=C(F)C(F)(F)C(F)(F)OC(=O)C(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)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is SOPBBXCJMSGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF27O4/c17-2(1(3(44)45)7(22,23)24)5(18,19)16(42,43)47-4(46)6(20,21)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)41/h(H,44,45).
What are the key properties of 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid?
3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 770.13 g/mol, XLogP of 8.27, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 173079880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).