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

C10H8F8O3 — CID 25103638

IUPACethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OC)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H8F8O3/c1-3-21-6(19)4-5(20-2)8(13,14)10(17,18)9(15,16)7(4,11)12/h3H2,1-2H3
InChIKeyWGDGRWXVBXYJTD-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.00
Rot. Bonds3

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

ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate (PubChem CID 25103638) has the molecular formula C10H8F8O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
PubChem CID25103638
Molecular FormulaC10H8F8O3
Molecular Weight328.16 g/mol
Exact Mass328.03
IUPAC Nameethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(OC)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H8F8O3/c1-3-21-6(19)4-5(20-2)8(13,14)10(17,18)9(15,16)7(4,11)12/h3H2,1-2H3
InChIKeyWGDGRWXVBXYJTD-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate (CID 25103638) is ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate is CCOC(=O)C1=C(OC)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
The InChIKey is WGDGRWXVBXYJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F8O3/c1-3-21-6(19)4-5(20-2)8(13,14)10(17,18)9(15,16)7(4,11)12/h3H2,1-2H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate?
ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6-octafluoro-2-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 25103638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).