5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane

C18H30F2O2 — CID 20599934

IUPAC5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
SMILESCCCCCC1OCC(C2CCC(CC=C(F)F)CC2)CO1
InChIInChI=1S/C18H30F2O2/c1-2-3-4-5-18-21-12-16(13-22-18)15-9-6-14(7-10-15)8-11-17(19)20/h11,14-16,18H,2-10,12-13H2,1H3
InChIKeyMSSHWKZRXRBEPS-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.53
Rot. Bonds7

About 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane (PubChem CID 20599934) has the molecular formula C18H30F2O2 and a molecular weight of 316.43 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane.

Molecular Properties

Compound Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
PubChem CID20599934
Molecular FormulaC18H30F2O2
Molecular Weight316.43 g/mol
Exact Mass316.22
IUPAC Name5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane
SMILESCCCCCC1OCC(C2CCC(CC=C(F)F)CC2)CO1
InChIInChI=1S/C18H30F2O2/c1-2-3-4-5-18-21-12-16(13-22-18)15-9-6-14(7-10-15)8-11-17(19)20/h11,14-16,18H,2-10,12-13H2,1H3
InChIKeyMSSHWKZRXRBEPS-UHFFFAOYSA-N
XLogP5.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-methyl-1,3-dioxane
CID 91088342
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 20600013
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
2-ethenyl-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 58620646
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane?
The IUPAC name of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane (CID 20599934) is 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane.
What is the SMILES notation for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane?
The canonical SMILES for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane is CCCCCC1OCC(C2CCC(CC=C(F)F)CC2)CO1.
What is the InChIKey of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane?
The InChIKey is MSSHWKZRXRBEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O2/c1-2-3-4-5-18-21-12-16(13-22-18)15-9-6-14(7-10-15)8-11-17(19)20/h11,14-16,18H,2-10,12-13H2,1H3.
What are the key properties of 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane?
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane has a molecular weight of 316.43 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-pentyl-1,3-dioxane is sourced from PubChem (CID 20599934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).