(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid

C14HF25O2 — CID 139596087

IUPAC(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid
SMILESO=C(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)C(F)(F)/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C14HF25O2/c15-1(2(16)6(21,22)23)4(17,18)7(24,25)9(28,29)11(32,33)13(36,37)14(38,39)12(34,35)10(30,31)8(26,27)5(19,20)3(40)41/h(H,40,41)/b2-1+
InChIKeyMOLOFTDDZKJMNR-OWOJBTEDSA-N
MW676.11 g/mol
LogP8.14
Rot. Bonds11

About (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid

(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid (PubChem CID 139596087) has the molecular formula C14HF25O2 and a molecular weight of 676.11 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid.

Molecular Properties

Compound Name(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid
PubChem CID139596087
Molecular FormulaC14HF25O2
Molecular Weight676.11 g/mol
Exact Mass675.96
IUPAC Name(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid
SMILESO=C(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)C(F)(F)/C(F)=C(\F)C(F)(F)F
InChIInChI=1S/C14HF25O2/c15-1(2(16)6(21,22)23)4(17,18)7(24,25)9(28,29)11(32,33)13(36,37)14(38,39)12(34,35)10(30,31)8(26,27)5(19,20)3(40)41/h(H,40,41)/b2-1+
InChIKeyMOLOFTDDZKJMNR-OWOJBTEDSA-N
XLogP8.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid?
The IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid (CID 139596087) is (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid.
What is the SMILES notation for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid?
The canonical SMILES for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid is O=C(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)C(F)(F)/C(F)=C(\F)C(F)(F)F.
What is the InChIKey of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid?
The InChIKey is MOLOFTDDZKJMNR-OWOJBTEDSA-N. The full InChI is InChI=1S/C14HF25O2/c15-1(2(16)6(21,22)23)4(17,18)7(24,25)9(28,29)11(32,33)13(36,37)14(38,39)12(34,35)10(30,31)8(26,27)5(19,20)3(40)41/h(H,40,41)/b2-1+.
What are the key properties of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid?
(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid has a molecular weight of 676.11 g/mol, XLogP of 8.14, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,14,14-pentacosafluorotetradec-12-enoic acid is sourced from PubChem (CID 139596087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).