8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene

C18H22F2O2 — CID 126545333

IUPAC8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1cc(F)c(CC(C)C2=CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C18H22F2O2/c1-12(9-15-11-16(19)13(2)10-17(15)20)14-3-5-18(6-4-14)21-7-8-22-18/h3,10-12H,4-9H2,1-2H3
InChIKeyNYLNADCLXAFIKX-UHFFFAOYSA-N
MW308.37 g/mol
LogP4.31
Rot. Bonds3

About 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene

8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene (PubChem CID 126545333) has the molecular formula C18H22F2O2 and a molecular weight of 308.37 g/mol. Its IUPAC name is 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene.

Molecular Properties

Compound Name8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
PubChem CID126545333
Molecular FormulaC18H22F2O2
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene
SMILESCc1cc(F)c(CC(C)C2=CCC3(CC2)OCCO3)cc1F
InChIInChI=1S/C18H22F2O2/c1-12(9-15-11-16(19)13(2)10-17(15)20)14-3-5-18(6-4-14)21-7-8-22-18/h3,10-12H,4-9H2,1-2H3
InChIKeyNYLNADCLXAFIKX-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 54.31
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-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The IUPAC name of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene (CID 126545333) is 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene.
What is the SMILES notation for 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The canonical SMILES for 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene is Cc1cc(F)c(CC(C)C2=CCC3(CC2)OCCO3)cc1F.
What is the InChIKey of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
The InChIKey is NYLNADCLXAFIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O2/c1-12(9-15-11-16(19)13(2)10-17(15)20)14-3-5-18(6-4-14)21-7-8-22-18/h3,10-12H,4-9H2,1-2H3.
What are the key properties of 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene?
8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene has a molecular weight of 308.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-1,4-dioxaspiro[4.5]dec-7-ene is sourced from PubChem (CID 126545333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).