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

C17H23F5O — CID 56615634

IUPAC2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C17H23F5O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)23-17(21,22)16(19,20)11-18/h7-9,12-13,15H,2-6,10-11H2,1H3
InChIKeyQKUVSQVVXUIKEG-UHFFFAOYSA-N
MW338.36 g/mol
LogP5.67
Rot. Bonds6

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

2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (PubChem CID 56615634) has the molecular formula C17H23F5O and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
PubChem CID56615634
Molecular FormulaC17H23F5O
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC Name2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
SMILESCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C17H23F5O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)23-17(21,22)16(19,20)11-18/h7-9,12-13,15H,2-6,10-11H2,1H3
InChIKeyQKUVSQVVXUIKEG-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.36
LogP ≤ 55.67
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 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene (CID 56615634) is 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is CCC1CCC(C2=CCC(OC(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
The InChIKey is QKUVSQVVXUIKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)23-17(21,22)16(19,20)11-18/h7-9,12-13,15H,2-6,10-11H2,1H3.
What are the key properties of 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene?
2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene has a molecular weight of 338.36 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56615634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).