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

C20H25F7O — CID 56629279

IUPAC2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
SMILESCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H25F7O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)28-20(26,27)19(24,25)18(22,23)13-21/h7,9-11,14,17H,2-6,8,12-13H2,1H3
InChIKeyPITLVOJJZWPXCQ-UHFFFAOYSA-N
MW414.41 g/mol
LogP7.01
Rot. Bonds9

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

2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene (PubChem CID 56629279) has the molecular formula C20H25F7O and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
PubChem CID56629279
Molecular FormulaC20H25F7O
Molecular Weight414.41 g/mol
Exact Mass414.18
IUPAC Name2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
SMILESCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C20H25F7O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)28-20(26,27)19(24,25)18(22,23)13-21/h7,9-11,14,17H,2-6,8,12-13H2,1H3
InChIKeyPITLVOJJZWPXCQ-UHFFFAOYSA-N
XLogP7.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 57.01
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-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene (CID 56629279) is 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene is CCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
The InChIKey is PITLVOJJZWPXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F7O/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)28-20(26,27)19(24,25)18(22,23)13-21/h7,9-11,14,17H,2-6,8,12-13H2,1H3.
What are the key properties of 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene has a molecular weight of 414.41 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56629279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).