5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene

C20H25F9O — CID 56621483

IUPAC5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H25F9O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)30-20(28,29)19(26,27)18(24,25)17(22,23)12-21/h8-10,13-14,16H,2-7,11-12H2,1H3
InChIKeyCEZBIACVKVHCRC-UHFFFAOYSA-N
MW452.40 g/mol
LogP7.33
Rot. Bonds9

About 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene

5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 56621483) has the molecular formula C20H25F9O and a molecular weight of 452.40 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
PubChem CID56621483
Molecular FormulaC20H25F9O
Molecular Weight452.40 g/mol
Exact Mass452.18
IUPAC Name5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H25F9O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)30-20(28,29)19(26,27)18(24,25)17(22,23)12-21/h8-10,13-14,16H,2-7,11-12H2,1H3
InChIKeyCEZBIACVKVHCRC-UHFFFAOYSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.40
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene (CID 56621483) is 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene is CCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is CEZBIACVKVHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F9O/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)30-20(28,29)19(26,27)18(24,25)17(22,23)12-21/h8-10,13-14,16H,2-7,11-12H2,1H3.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene?
5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 452.40 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-propylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 56621483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).