ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate

C17H21F9O2 — CID 86759368

IUPACethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H21F9O2/c1-2-28-13(27)12-8-6-11(7-9-12)5-3-4-10-14(18,19)15(20,21)16(22,23)17(24,25)26/h6,12H,2-5,7-10H2,1H3
InChIKeyMNTKFXSFKUWNMM-UHFFFAOYSA-N
MW428.34 g/mol
LogP6.30
Rot. Bonds9

About ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate

ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate (PubChem CID 86759368) has the molecular formula C17H21F9O2 and a molecular weight of 428.34 g/mol. Its IUPAC name is ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate
PubChem CID86759368
Molecular FormulaC17H21F9O2
Molecular Weight428.34 g/mol
Exact Mass428.14
IUPAC Nameethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H21F9O2/c1-2-28-13(27)12-8-6-11(7-9-12)5-3-4-10-14(18,19)15(20,21)16(22,23)17(24,25)26/h6,12H,2-5,7-10H2,1H3
InChIKeyMNTKFXSFKUWNMM-UHFFFAOYSA-N
XLogP6.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate (CID 86759368) is ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is MNTKFXSFKUWNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F9O2/c1-2-28-13(27)12-8-6-11(7-9-12)5-3-4-10-14(18,19)15(20,21)16(22,23)17(24,25)26/h6,12H,2-5,7-10H2,1H3.
What are the key properties of ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate?
ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 86759368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).