2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene

C21H31F5O — CID 56611573

IUPAC2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C21H31F5O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)27-21(25,26)20(23,24)15-22/h11-13,16-17,19H,2-10,14-15H2,1H3
InChIKeyZDGVEVIFGZZASR-UHFFFAOYSA-N
MW394.47 g/mol
LogP7.23
Rot. Bonds10

About 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene

2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (PubChem CID 56611573) has the molecular formula C21H31F5O and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
PubChem CID56611573
Molecular FormulaC21H31F5O
Molecular Weight394.47 g/mol
Exact Mass394.23
IUPAC Name2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C21H31F5O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)27-21(25,26)20(23,24)15-22/h11-13,16-17,19H,2-10,14-15H2,1H3
InChIKeyZDGVEVIFGZZASR-UHFFFAOYSA-N
XLogP7.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (CID 56611573) is 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is CCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is ZDGVEVIFGZZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)27-21(25,26)20(23,24)15-22/h11-13,16-17,19H,2-10,14-15H2,1H3.
What are the key properties of 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 394.47 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56611573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).