2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol

C16H11F13O2 — CID 164682852

IUPAC2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol
SMILESCOc1cccc(C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O
InChIInChI=1S/C16H11F13O2/c1-31-9-6-2-4-8(10(9)30)5-3-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-4,6-7,30H,5H2,1H3/b7-3+
InChIKeyXTDUMKHNHYCITN-XVNBXDOJSA-N
MW482.24 g/mol
LogP6.24
Rot. Bonds8

About 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol

2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol (PubChem CID 164682852) has the molecular formula C16H11F13O2 and a molecular weight of 482.24 g/mol. Its IUPAC name is 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol
PubChem CID164682852
Molecular FormulaC16H11F13O2
Molecular Weight482.24 g/mol
Exact Mass482.06
IUPAC Name2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol
SMILESCOc1cccc(C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O
InChIInChI=1S/C16H11F13O2/c1-31-9-6-2-4-8(10(9)30)5-3-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-4,6-7,30H,5H2,1H3/b7-3+
InChIKeyXTDUMKHNHYCITN-XVNBXDOJSA-N
XLogP6.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.24
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 104795617

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol?
The IUPAC name of 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol (CID 164682852) is 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol?
The canonical SMILES for 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol is COc1cccc(C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1O.
What is the InChIKey of 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol?
The InChIKey is XTDUMKHNHYCITN-XVNBXDOJSA-N. The full InChI is InChI=1S/C16H11F13O2/c1-31-9-6-2-4-8(10(9)30)5-3-7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-4,6-7,30H,5H2,1H3/b7-3+.
What are the key properties of 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol?
2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol has a molecular weight of 482.24 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(E)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-enyl]phenol is sourced from PubChem (CID 164682852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).