1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane

C15H17F7O — CID 87108604

IUPAC1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane
SMILESC=CCC(OC1=C(F)C(F)(F)C(F)(F)C1(F)F)C1CCCCC1
InChIInChI=1S/C15H17F7O/c1-2-6-10(9-7-4-3-5-8-9)23-12-11(16)13(17,18)15(21,22)14(12,19)20/h2,9-10H,1,3-8H2
InChIKeyDHCJETKTMYTARS-UHFFFAOYSA-N
MW346.29 g/mol
LogP5.63
Rot. Bonds5

About 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane

1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane (PubChem CID 87108604) has the molecular formula C15H17F7O and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane.

Molecular Properties

Compound Name1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane
PubChem CID87108604
Molecular FormulaC15H17F7O
Molecular Weight346.29 g/mol
Exact Mass346.12
IUPAC Name1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane
SMILESC=CCC(OC1=C(F)C(F)(F)C(F)(F)C1(F)F)C1CCCCC1
InChIInChI=1S/C15H17F7O/c1-2-6-10(9-7-4-3-5-8-9)23-12-11(16)13(17,18)15(21,22)14(12,19)20/h2,9-10H,1,3-8H2
InChIKeyDHCJETKTMYTARS-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.29
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane 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 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane?
The IUPAC name of 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane (CID 87108604) is 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane.
What is the SMILES notation for 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane?
The canonical SMILES for 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane is C=CCC(OC1=C(F)C(F)(F)C(F)(F)C1(F)F)C1CCCCC1.
What is the InChIKey of 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane?
The InChIKey is DHCJETKTMYTARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F7O/c1-2-6-10(9-7-4-3-5-8-9)23-12-11(16)13(17,18)15(21,22)14(12,19)20/h2,9-10H,1,3-8H2.
What are the key properties of 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane?
1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane has a molecular weight of 346.29 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)oxybut-3-enylcyclohexane is sourced from PubChem (CID 87108604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).