(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene

C12H7F17O — CID 11016437

IUPAC(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene
SMILESCOC/C=C/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
InChIInChI=1S/C12H7F17O/c1-30-4-2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H,4H2,1H3/b3-2+
InChIKeyMWTUBINTLPDABL-NSCUHMNNSA-N
MW490.15 g/mol
LogP6.20
Rot. Bonds9

About (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene

(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene (PubChem CID 11016437) has the molecular formula C12H7F17O and a molecular weight of 490.15 g/mol. Its IUPAC name is (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene.

Molecular Properties

Compound Name(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene
PubChem CID11016437
Molecular FormulaC12H7F17O
Molecular Weight490.15 g/mol
Exact Mass490.02
IUPAC Name(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene
SMILESCOC/C=C/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
InChIInChI=1S/C12H7F17O/c1-30-4-2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H,4H2,1H3/b3-2+
InChIKeyMWTUBINTLPDABL-NSCUHMNNSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.15
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene?
The IUPAC name of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene (CID 11016437) is (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene.
What is the SMILES notation for (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene?
The canonical SMILES for (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene is COC/C=C/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.
What is the InChIKey of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene?
The InChIKey is MWTUBINTLPDABL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H7F17O/c1-30-4-2-3-5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)11(25,26)12(27,28)29/h2-3H,4H2,1H3/b3-2+.
What are the key properties of (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene?
(E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene has a molecular weight of 490.15 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-methoxyundec-2-ene is sourced from PubChem (CID 11016437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).