propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate

C11H10F8O3 — CID 25103639

IUPACpropan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
SMILESCOC1=C(C(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H10F8O3/c1-4(2)22-7(20)5-6(21-3)9(14,15)11(18,19)10(16,17)8(5,12)13/h4H,1-3H3
InChIKeyGQZGUMMZUBIGQD-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.39
Rot. Bonds3

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

propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate (PubChem CID 25103639) has the molecular formula C11H10F8O3 and a molecular weight of 342.18 g/mol. Its IUPAC name is propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
PubChem CID25103639
Molecular FormulaC11H10F8O3
Molecular Weight342.18 g/mol
Exact Mass342.05
IUPAC Namepropan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
SMILESCOC1=C(C(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C11H10F8O3/c1-4(2)22-7(20)5-6(21-3)9(14,15)11(18,19)10(16,17)8(5,12)13/h4H,1-3H3
InChIKeyGQZGUMMZUBIGQD-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(trifluoromethanesulfonyloxy)cyclohex-1-ene-1-carboxylate
CID 394599
2,2,2-Trifluoroethyl 2-methyl-3-oxocyclohexene-1-carboxylate
CID 162410667
Ethyl 2-acetyloxycyclohexene-1-carboxylate
CID 15275619
Ethyl 2-(fluoromethyl)cyclopentene-1-carboxylate
CID 21676413
Methyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
CID 25103637
Ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
CID 25103638
Propan-2-yl 2-(difluoromethylidene)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanoate
CID 53375092
Methyl 2-(2,2,2-trifluoroacetyl)oxycyclopentene-1-carboxylate
CID 54105014
1,1,1-Trifluoropropan-2-yl cyclohexene-1-carboxylate
CID 69215349
Ethyl 5,5-difluoro-2-hydroxycyclohex-1-enecarboxylate
CID 70818188
Ethyl 5,5-difluoro-2-(trifluoromethylsulfonyloxy)cyclohex-1-enecarboxylate
CID 87294934
Ethyl 3,3,4,4-tetrafluoro-2-(2-methoxyethyl)cyclobutene-1-carboxylate
CID 87382689

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The IUPAC name of propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate (CID 25103639) is propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The canonical SMILES for propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate is COC1=C(C(=O)OC(C)C)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The InChIKey is GQZGUMMZUBIGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F8O3/c1-4(2)22-7(20)5-6(21-3)9(14,15)11(18,19)10(16,17)8(5,12)13/h4H,1-3H3.
What are the key properties of propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate has a molecular weight of 342.18 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 25103639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).