1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene

C12H13F11O2 — CID 89409584

IUPAC1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene
SMILESCOCCOC(=C(C(C)(F)C(F)(F)F)C(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F11O2/c1-8(13,11(18,19)20)6(9(2,14)12(21,22)23)7(10(15,16)17)25-5-4-24-3/h4-5H2,1-3H3
InChIKeyVPDWMNRDJKAXFQ-UHFFFAOYSA-N
MW398.21 g/mol
LogP5.05
Rot. Bonds6

About 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene

1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene (PubChem CID 89409584) has the molecular formula C12H13F11O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene.

Molecular Properties

Compound Name1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene
PubChem CID89409584
Molecular FormulaC12H13F11O2
Molecular Weight398.21 g/mol
Exact Mass398.07
IUPAC Name1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene
SMILESCOCCOC(=C(C(C)(F)C(F)(F)F)C(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H13F11O2/c1-8(13,11(18,19)20)6(9(2,14)12(21,22)23)7(10(15,16)17)25-5-4-24-3/h4-5H2,1-3H3
InChIKeyVPDWMNRDJKAXFQ-UHFFFAOYSA-N
XLogP5.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.21
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene?
The IUPAC name of 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene (CID 89409584) is 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene.
What is the SMILES notation for 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene?
The canonical SMILES for 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene is COCCOC(=C(C(C)(F)C(F)(F)F)C(C)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene?
The InChIKey is VPDWMNRDJKAXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F11O2/c1-8(13,11(18,19)20)6(9(2,14)12(21,22)23)7(10(15,16)17)25-5-4-24-3/h4-5H2,1-3H3.
What are the key properties of 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene?
1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene has a molecular weight of 398.21 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,5,5,5-heptafluoro-2-(2-methoxyethoxy)-4-methyl-3-(1,1,1,2-tetrafluoropropan-2-yl)pent-2-ene is sourced from PubChem (CID 89409584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).