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

C14HF25O2 — CID 172777166

IUPAC3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
SMILESO=C(O)C(=C(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)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14HF25O2/c15-2(1(3(40)41)5(18,19)20)4(16,17)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h(H,40,41)
InChIKeyNTJFVJLPEMXWGK-UHFFFAOYSA-N
MW676.11 g/mol
LogP8.14
Rot. Bonds10

About 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

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 (PubChem CID 172777166) has the molecular formula C14HF25O2 and a molecular weight of 676.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
PubChem CID172777166
Molecular FormulaC14HF25O2
Molecular Weight676.11 g/mol
Exact Mass675.96
IUPAC Name3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
SMILESO=C(O)C(=C(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)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14HF25O2/c15-2(1(3(40)41)5(18,19)20)4(16,17)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h(H,40,41)
InChIKeyNTJFVJLPEMXWGK-UHFFFAOYSA-N
XLogP8.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.11
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid with MolForge

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Related Compounds

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
3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
CID 173101382
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
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
CID 85237088
2,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11-hexadecafluorododeca-2,10-dienedioic acid
CID 173141414
2,3,4,4,5,5,6,6,7,7,7-undecafluorohept-2-enoyl bromide
CID 87352429
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
4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid
CID 160557133
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-3-en-2-one
CID 71329203
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
CID 175128551

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C(=C(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)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NTJFVJLPEMXWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF25O2/c15-2(1(3(40)41)5(18,19)20)4(16,17)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 676.11 g/mol, XLogP of 8.14, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172777166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).