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

C25H35F9O — CID 56628726

IUPAC5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C25H35F9O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)35-25(33,34)24(31,32)23(29,30)22(27,28)17-26/h13-15,18-19,21H,2-12,16-17H2,1H3
InChIKeyAJJYYDAUAWJKBL-UHFFFAOYSA-N
MW522.54 g/mol
LogP9.28
Rot. Bonds14

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

5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 56628726) has the molecular formula C25H35F9O and a molecular weight of 522.54 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
PubChem CID56628726
Molecular FormulaC25H35F9O
Molecular Weight522.54 g/mol
Exact Mass522.25
IUPAC Name5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C25H35F9O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)35-25(33,34)24(31,32)23(29,30)22(27,28)17-26/h13-15,18-19,21H,2-12,16-17H2,1H3
InChIKeyAJJYYDAUAWJKBL-UHFFFAOYSA-N
XLogP9.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.54
LogP ≤ 59.28
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'}

Analyze 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene (CID 56628726) is 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene is CCCCCCCCC1CCC(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-octylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is AJJYYDAUAWJKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F9O/c1-2-3-4-5-6-7-8-18-9-11-19(12-10-18)20-13-15-21(16-14-20)35-25(33,34)24(31,32)23(29,30)22(27,28)17-26/h13-15,18-19,21H,2-12,16-17H2,1H3.
What are the key properties of 5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)-2-(4-octylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 522.54 g/mol, XLogP of 9.28, 14 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-octylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 56628726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).