9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane

C19H30F2 — CID 89276700

IUPAC9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane
SMILESC=CC1CCC(C2CCC3(CCC(F)C(F)C3)CC2)CC1
InChIInChI=1S/C19H30F2/c1-2-14-3-5-15(6-4-14)16-7-10-19(11-8-16)12-9-17(20)18(21)13-19/h2,14-18H,1,3-13H2
InChIKeyKASNFHPEGPTXDB-UHFFFAOYSA-N
MW296.44 g/mol
LogP6.02
Rot. Bonds2

About 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane

9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane (PubChem CID 89276700) has the molecular formula C19H30F2 and a molecular weight of 296.44 g/mol. Its IUPAC name is 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane.

Molecular Properties

Compound Name9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane
PubChem CID89276700
Molecular FormulaC19H30F2
Molecular Weight296.44 g/mol
Exact Mass296.23
IUPAC Name9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane
SMILESC=CC1CCC(C2CCC3(CCC(F)C(F)C3)CC2)CC1
InChIInChI=1S/C19H30F2/c1-2-14-3-5-15(6-4-14)16-7-10-19(11-8-16)12-9-17(20)18(21)13-19/h2,14-18H,1,3-13H2
InChIKeyKASNFHPEGPTXDB-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane?
The IUPAC name of 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane (CID 89276700) is 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane.
What is the SMILES notation for 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane?
The canonical SMILES for 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane is C=CC1CCC(C2CCC3(CCC(F)C(F)C3)CC2)CC1.
What is the InChIKey of 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane?
The InChIKey is KASNFHPEGPTXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2/c1-2-14-3-5-15(6-4-14)16-7-10-19(11-8-16)12-9-17(20)18(21)13-19/h2,14-18H,1,3-13H2.
What are the key properties of 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane?
9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane has a molecular weight of 296.44 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-ethenylcyclohexyl)-3,4-difluorospiro[5.5]undecane is sourced from PubChem (CID 89276700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).