2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane

C28H45FO2 — CID 70797606

IUPAC2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(C2C=C(F)C(C3CCC(C4CCC(C)CC4)CC3)CC2)OC1
InChIInChI=1S/C28H45FO2/c1-3-4-5-6-21-18-30-28(31-19-21)25-15-16-26(27(29)17-25)24-13-11-23(12-14-24)22-9-7-20(2)8-10-22/h3-4,17,20-26,28H,5-16,18-19H2,1-2H3/b4-3+
InChIKeyCAGHRSLLZBAKHX-ONEGZZNKSA-N
MW432.66 g/mol
LogP7.84
Rot. Bonds6

About 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane

2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane (PubChem CID 70797606) has the molecular formula C28H45FO2 and a molecular weight of 432.66 g/mol. Its IUPAC name is 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
PubChem CID70797606
Molecular FormulaC28H45FO2
Molecular Weight432.66 g/mol
Exact Mass432.34
IUPAC Name2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
SMILESC/C=C/CCC1COC(C2C=C(F)C(C3CCC(C4CCC(C)CC4)CC3)CC2)OC1
InChIInChI=1S/C28H45FO2/c1-3-4-5-6-21-18-30-28(31-19-21)25-15-16-26(27(29)17-25)24-13-11-23(12-14-24)22-9-7-20(2)8-10-22/h3-4,17,20-26,28H,5-16,18-19H2,1-2H3/b4-3+
InChIKeyCAGHRSLLZBAKHX-ONEGZZNKSA-N
XLogP7.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.66
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane with MolForge

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Launch Full Analysis

Related Compounds

methane;1-methyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane
CID 145124798
methane;1-methyl-4-[(E)-pent-3-enyl]cyclohexane
CID 158715477
5-ethenyl-2-[4-[3-fluoro-4-[4-(fluoromethyl)cyclohexyl]cyclohex-2-en-1-yl]cyclohexyl]-1,3-dioxane
CID 88978855
5-[(E)-pent-3-enyl]-2-[4-[4-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 135303149
2-[2-(4-fluorocyclohex-3-en-1-yl)ethyl]-5-pent-3-enyl-1,3-dioxane
CID 54334191
1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 23569878
2-[3-chloro-2-fluoro-4-[4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]cyclohexyl]phenyl]oxirane
CID 89046705
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599897
2-[3,5-difluoro-4-(fluoromethyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950758
ethane;1-(4-methylcyclohexyl)-4-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
CID 90851884
1-pent-3-enyl-4-(4-prop-1-enylcyclohexyl)cyclohexane
CID 54021593
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386551

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The IUPAC name of 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane (CID 70797606) is 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The canonical SMILES for 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane is C/C=C/CCC1COC(C2C=C(F)C(C3CCC(C4CCC(C)CC4)CC3)CC2)OC1.
What is the InChIKey of 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
The InChIKey is CAGHRSLLZBAKHX-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H45FO2/c1-3-4-5-6-21-18-30-28(31-19-21)25-15-16-26(27(29)17-25)24-13-11-23(12-14-24)22-9-7-20(2)8-10-22/h3-4,17,20-26,28H,5-16,18-19H2,1-2H3/b4-3+.
What are the key properties of 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane?
2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane has a molecular weight of 432.66 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohex-2-en-1-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane is sourced from PubChem (CID 70797606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).