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

C23H31F7O — CID 56632929

IUPAC5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C23H31F7O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)31-23(29,30)22(27,28)21(25,26)16-24/h10,12-14,17,20H,2-9,11,15-16H2,1H3
InChIKeyOCGFGBUQOMZGGK-UHFFFAOYSA-N
MW456.49 g/mol
LogP8.18
Rot. Bonds12

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

5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene (PubChem CID 56632929) has the molecular formula C23H31F7O and a molecular weight of 456.49 g/mol. Its IUPAC name is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene
PubChem CID56632929
Molecular FormulaC23H31F7O
Molecular Weight456.49 g/mol
Exact Mass456.23
IUPAC Name5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene
SMILESCCCCCCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C23H31F7O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)31-23(29,30)22(27,28)21(25,26)16-24/h10,12-14,17,20H,2-9,11,15-16H2,1H3
InChIKeyOCGFGBUQOMZGGK-UHFFFAOYSA-N
XLogP8.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.49
LogP ≤ 58.18
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-heptylcyclohexen-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene (CID 56632929) is 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene is CCCCCCCC1CC=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-heptylcyclohexen-1-yl)cyclohexa-1,3-diene?
The InChIKey is OCGFGBUQOMZGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F7O/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)31-23(29,30)22(27,28)21(25,26)16-24/h10,12-14,17,20H,2-9,11,15-16H2,1H3.
What are the key properties of 5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene?
5-(1,1,2,2,3,3,4-heptafluorobutoxy)-2-(4-heptylcyclohexen-1-yl)cyclohexa-1,3-diene has a molecular weight of 456.49 g/mol, XLogP of 8.18, 12 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-heptylcyclohexen-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 56632929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).