[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate

C20H30F2O4 — CID 20615081

IUPAC[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate
SMILESCCCC1COC(/C=C/C2CCC(OC(=O)CCC=C(F)F)CC2)OC1
InChIInChI=1S/C20H30F2O4/c1-2-4-16-13-24-20(25-14-16)12-9-15-7-10-17(11-8-15)26-19(23)6-3-5-18(21)22/h5,9,12,15-17,20H,2-4,6-8,10-11,13-14H2,1H3/b12-9+
InChIKeyVMASZOKQAUBIEH-FMIVXFBMSA-N
MW372.45 g/mol
LogP4.99
Rot. Bonds8

About [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate

[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate (PubChem CID 20615081) has the molecular formula C20H30F2O4 and a molecular weight of 372.45 g/mol. Its IUPAC name is [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate.

Molecular Properties

Compound Name[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate
PubChem CID20615081
Molecular FormulaC20H30F2O4
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate
SMILESCCCC1COC(/C=C/C2CCC(OC(=O)CCC=C(F)F)CC2)OC1
InChIInChI=1S/C20H30F2O4/c1-2-4-16-13-24-20(25-14-16)12-9-15-7-10-17(11-8-15)26-19(23)6-3-5-18(21)22/h5,9,12,15-17,20H,2-4,6-8,10-11,13-14H2,1H3/b12-9+
InChIKeyVMASZOKQAUBIEH-FMIVXFBMSA-N
XLogP4.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate 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

[4-[(E)-2-(5-butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615075
[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
CID 20615080
[4-[2-(5-Butyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 73686003
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 2,2,2-trifluoroacetate
CID 73686004
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate
CID 73686005

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate?
The IUPAC name of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate (CID 20615081) is [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate.
What is the SMILES notation for [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate?
The canonical SMILES for [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate is CCCC1COC(/C=C/C2CCC(OC(=O)CCC=C(F)F)CC2)OC1.
What is the InChIKey of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate?
The InChIKey is VMASZOKQAUBIEH-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H30F2O4/c1-2-4-16-13-24-20(25-14-16)12-9-15-7-10-17(11-8-15)26-19(23)6-3-5-18(21)22/h5,9,12,15-17,20H,2-4,6-8,10-11,13-14H2,1H3/b12-9+.
What are the key properties of [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate?
[4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate has a molecular weight of 372.45 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(5-propyl-1,3-dioxan-2-yl)ethenyl]cyclohexyl] 5,5-difluoropent-4-enoate is sourced from PubChem (CID 20615081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).