5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene

C22H29F7O — CID 56636745

IUPAC5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C22H29F7O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)30-22(28,29)21(26,27)20(24,25)15-23/h9,11-13,16,19H,2-8,10,14-15H2,1H3
InChIKeyKTFBELYZQBNTPP-UHFFFAOYSA-N
MW442.46 g/mol
LogP7.79
Rot. Bonds11

About 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene

5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene (PubChem CID 56636745) has the molecular formula C22H29F7O and a molecular weight of 442.46 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene
PubChem CID56636745
Molecular FormulaC22H29F7O
Molecular Weight442.46 g/mol
Exact Mass442.21
IUPAC Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C22H29F7O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)30-22(28,29)21(26,27)20(24,25)15-23/h9,11-13,16,19H,2-8,10,14-15H2,1H3
InChIKeyKTFBELYZQBNTPP-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 57.79
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-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)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-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene (CID 56636745) is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene is CCCCCCC1CC=C(C2=CCC(OC(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-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene?
The InChIKey is KTFBELYZQBNTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F7O/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)30-22(28,29)21(26,27)20(24,25)15-23/h9,11-13,16,19H,2-8,10,14-15H2,1H3.
What are the key properties of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene?
5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene has a molecular weight of 442.46 g/mol, XLogP of 7.79, 11 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-heptafluorobutoxy)-2-(4-hexylcyclohexen-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 56636745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).