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

C21H27F7O — CID 56627804

IUPAC5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C21H27F7O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)29-21(27,28)20(25,26)19(23,24)14-22/h8,10-12,15,18H,2-7,9,13-14H2,1H3
InChIKeyBFIOTWHYRGLJCC-UHFFFAOYSA-N
MW428.43 g/mol
LogP7.40
Rot. Bonds10

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

5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene (PubChem CID 56627804) has the molecular formula C21H27F7O and a molecular weight of 428.43 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
PubChem CID56627804
Molecular FormulaC21H27F7O
Molecular Weight428.43 g/mol
Exact Mass428.20
IUPAC Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C21H27F7O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)29-21(27,28)20(25,26)19(23,24)14-22/h8,10-12,15,18H,2-7,9,13-14H2,1H3
InChIKeyBFIOTWHYRGLJCC-UHFFFAOYSA-N
XLogP7.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 57.40
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 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene (CID 56627804) is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene is CCCCCC1CC=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-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
The InChIKey is BFIOTWHYRGLJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F7O/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)29-21(27,28)20(25,26)19(23,24)14-22/h8,10-12,15,18H,2-7,9,13-14H2,1H3.
What are the key properties of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene?
5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-pentylcyclohexen-1-yl)cyclohexa-1,3-diene has a molecular weight of 428.43 g/mol, XLogP of 7.40, 10 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-pentylcyclohexen-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 56627804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).