methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate

C9H6F8O3 — CID 25103637

IUPACmethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OC)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H6F8O3/c1-19-4-3(5(18)20-2)6(10,11)8(14,15)9(16,17)7(4,12)13/h1-2H3
InChIKeyNFADLOGNOWFEGJ-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.61
Rot. Bonds2

About methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate

methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate (PubChem CID 25103637) has the molecular formula C9H6F8O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
PubChem CID25103637
Molecular FormulaC9H6F8O3
Molecular Weight314.13 g/mol
Exact Mass314.02
IUPAC Namemethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(OC)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C9H6F8O3/c1-19-4-3(5(18)20-2)6(10,11)8(14,15)9(16,17)7(4,12)13/h1-2H3
InChIKeyNFADLOGNOWFEGJ-UHFFFAOYSA-N
XLogP2.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate (CID 25103637) is methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate is COC(=O)C1=C(OC)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The InChIKey is NFADLOGNOWFEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F8O3/c1-19-4-3(5(18)20-2)6(10,11)8(14,15)9(16,17)7(4,12)13/h1-2H3.
What are the key properties of methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate has a molecular weight of 314.13 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 25103637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).