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

C18H21F7O — CID 56632368

IUPAC2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
SMILESCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C18H21F7O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)26-18(24,25)17(22,23)16(20,21)11-19/h5,7-9,12,15H,2-4,6,10-11H2,1H3
InChIKeyIRKBKQZLHPXOGP-UHFFFAOYSA-N
MW386.35 g/mol
LogP6.23
Rot. Bonds7

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

2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene (PubChem CID 56632368) has the molecular formula C18H21F7O and a molecular weight of 386.35 g/mol. Its IUPAC name is 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
PubChem CID56632368
Molecular FormulaC18H21F7O
Molecular Weight386.35 g/mol
Exact Mass386.15
IUPAC Name2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene
SMILESCCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1
InChIInChI=1S/C18H21F7O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)26-18(24,25)17(22,23)16(20,21)11-19/h5,7-9,12,15H,2-4,6,10-11H2,1H3
InChIKeyIRKBKQZLHPXOGP-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.35
LogP ≤ 56.23
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-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene (CID 56632368) is 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene is CCC1CC=C(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
The InChIKey is IRKBKQZLHPXOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F7O/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)26-18(24,25)17(22,23)16(20,21)11-19/h5,7-9,12,15H,2-4,6,10-11H2,1H3.
What are the key properties of 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene?
2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene has a molecular weight of 386.35 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexen-1-yl)-5-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 56632368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).