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

C13HF23O2 — CID 139595577

IUPAC(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-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)=C(\F)C(F)(F)F
InChIInChI=1S/C13HF23O2/c14-1(2(15)6(20,21)22)4(16,17)7(23,24)9(27,28)11(31,32)13(35,36)12(33,34)10(29,30)8(25,26)5(18,19)3(37)38/h(H,37,38)/b2-1+
InChIKeyJJPKQRDXKCTMCN-OWOJBTEDSA-N
MW626.10 g/mol
LogP7.50
Rot. Bonds10

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

(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid (PubChem CID 139595577) has the molecular formula C13HF23O2 and a molecular weight of 626.10 g/mol. Its IUPAC name is (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid.

Molecular Properties

Compound Name(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid
PubChem CID139595577
Molecular FormulaC13HF23O2
Molecular Weight626.10 g/mol
Exact Mass625.96
IUPAC Name(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-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)=C(\F)C(F)(F)F
InChIInChI=1S/C13HF23O2/c14-1(2(15)6(20,21)22)4(16,17)7(23,24)9(27,28)11(31,32)13(35,36)12(33,34)10(29,30)8(25,26)5(18,19)3(37)38/h(H,37,38)/b2-1+
InChIKeyJJPKQRDXKCTMCN-OWOJBTEDSA-N
XLogP7.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.10
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid?
The IUPAC name of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid (CID 139595577) is (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid.
What is the SMILES notation for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid?
The canonical SMILES for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-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)=C(\F)C(F)(F)F.
What is the InChIKey of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid?
The InChIKey is JJPKQRDXKCTMCN-OWOJBTEDSA-N. The full InChI is InChI=1S/C13HF23O2/c14-1(2(15)6(20,21)22)4(16,17)7(23,24)9(27,28)11(31,32)13(35,36)12(33,34)10(29,30)8(25,26)5(18,19)3(37)38/h(H,37,38)/b2-1+.
What are the key properties of (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid?
(E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid has a molecular weight of 626.10 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,13,13,13-tricosafluorotridec-11-enoic acid is sourced from PubChem (CID 139595577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).