4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane

C26H44F2O2 — CID 140726771

IUPAC4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane
SMILESCCCCC1OC(C2CCC(C=CC3CCC(C)C(F)C3F)CC2)OC1CCCC
InChIInChI=1S/C26H44F2O2/c1-4-6-8-22-23(9-7-5-2)30-26(29-22)21-16-12-19(13-17-21)11-15-20-14-10-18(3)24(27)25(20)28/h11,15,18-26H,4-10,12-14,16-17H2,1-3H3
InChIKeyFRKGTYGAKNTMAE-UHFFFAOYSA-N
MW426.63 g/mol
LogP7.56
Rot. Bonds9

About 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane

4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane (PubChem CID 140726771) has the molecular formula C26H44F2O2 and a molecular weight of 426.63 g/mol. Its IUPAC name is 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane.

Molecular Properties

Compound Name4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane
PubChem CID140726771
Molecular FormulaC26H44F2O2
Molecular Weight426.63 g/mol
Exact Mass426.33
IUPAC Name4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane
SMILESCCCCC1OC(C2CCC(C=CC3CCC(C)C(F)C3F)CC2)OC1CCCC
InChIInChI=1S/C26H44F2O2/c1-4-6-8-22-23(9-7-5-2)30-26(29-22)21-16-12-19(13-17-21)11-15-20-14-10-18(3)24(27)25(20)28/h11,15,18-26H,4-10,12-14,16-17H2,1-3H3
InChIKeyFRKGTYGAKNTMAE-UHFFFAOYSA-N
XLogP7.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 57.56
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 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane?
The IUPAC name of 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane (CID 140726771) is 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane.
What is the SMILES notation for 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane?
The canonical SMILES for 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane is CCCCC1OC(C2CCC(C=CC3CCC(C)C(F)C3F)CC2)OC1CCCC.
What is the InChIKey of 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane?
The InChIKey is FRKGTYGAKNTMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44F2O2/c1-4-6-8-22-23(9-7-5-2)30-26(29-22)21-16-12-19(13-17-21)11-15-20-14-10-18(3)24(27)25(20)28/h11,15,18-26H,4-10,12-14,16-17H2,1-3H3.
What are the key properties of 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane?
4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane has a molecular weight of 426.63 g/mol, XLogP of 7.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibutyl-2-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethenyl]cyclohexyl]-1,3-dioxolane is sourced from PubChem (CID 140726771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).