8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane

C22H29FO2 — CID 89127812

IUPAC8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane
SMILESC=CC1CCC(c2ccc(C3CCC4(CC3)OCCO4)c(F)c2)CC1
InChIInChI=1S/C22H29FO2/c1-2-16-3-5-17(6-4-16)19-7-8-20(21(23)15-19)18-9-11-22(12-10-18)24-13-14-25-22/h2,7-8,15-18H,1,3-6,9-14H2
InChIKeyQEJUUYHIMAUORB-UHFFFAOYSA-N
MW344.47 g/mol
LogP5.69
Rot. Bonds3

About 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane

8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 89127812) has the molecular formula C22H29FO2 and a molecular weight of 344.47 g/mol. Its IUPAC name is 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane
PubChem CID89127812
Molecular FormulaC22H29FO2
Molecular Weight344.47 g/mol
Exact Mass344.22
IUPAC Name8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane
SMILESC=CC1CCC(c2ccc(C3CCC4(CC3)OCCO4)c(F)c2)CC1
InChIInChI=1S/C22H29FO2/c1-2-16-3-5-17(6-4-16)19-7-8-20(21(23)15-19)18-9-11-22(12-10-18)24-13-14-25-22/h2,7-8,15-18H,1,3-6,9-14H2
InChIKeyQEJUUYHIMAUORB-UHFFFAOYSA-N
XLogP5.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane (CID 89127812) is 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane is C=CC1CCC(c2ccc(C3CCC4(CC3)OCCO4)c(F)c2)CC1.
What is the InChIKey of 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is QEJUUYHIMAUORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FO2/c1-2-16-3-5-17(6-4-16)19-7-8-20(21(23)15-19)18-9-11-22(12-10-18)24-13-14-25-22/h2,7-8,15-18H,1,3-6,9-14H2.
What are the key properties of 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane?
8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 344.47 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-ethenylcyclohexyl)-2-fluorophenyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 89127812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).