2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

C19H30F2O2 — CID 20599576

IUPAC2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(CCCCC2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C19H30F2O2/c1-2-5-17-13-22-19(23-14-17)7-4-3-6-15-8-10-16(11-9-15)12-18(20)21/h2,5,12,15-17,19H,3-4,6-11,13-14H2,1H3/b5-2+
InChIKeyADPPLWVJEZMCQI-GORDUTHDSA-N
MW328.44 g/mol
LogP5.70
Rot. Bonds7

About 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (PubChem CID 20599576) has the molecular formula C19H30F2O2 and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
PubChem CID20599576
Molecular FormulaC19H30F2O2
Molecular Weight328.44 g/mol
Exact Mass328.22
IUPAC Name2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
SMILESC/C=C/C1COC(CCCCC2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C19H30F2O2/c1-2-5-17-13-22-19(23-14-17)7-4-3-6-15-8-10-16(11-9-15)12-18(20)21/h2,5,12,15-17,19H,3-4,6-11,13-14H2,1H3/b5-2+
InChIKeyADPPLWVJEZMCQI-GORDUTHDSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The IUPAC name of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane (CID 20599576) is 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is C/C=C/C1COC(CCCCC2CCC(C=C(F)F)CC2)OC1.
What is the InChIKey of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
The InChIKey is ADPPLWVJEZMCQI-GORDUTHDSA-N. The full InChI is InChI=1S/C19H30F2O2/c1-2-5-17-13-22-19(23-14-17)7-4-3-6-15-8-10-16(11-9-15)12-18(20)21/h2,5,12,15-17,19H,3-4,6-11,13-14H2,1H3/b5-2+.
What are the key properties of 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane?
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane has a molecular weight of 328.44 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-5-[(E)-prop-1-enyl]-1,3-dioxane is sourced from PubChem (CID 20599576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).