2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane

C19H32F2O3 — CID 20599552

IUPAC2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
SMILESCCCCCCCOC1COC(C2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C19H32F2O3/c1-2-3-4-5-6-11-22-17-13-23-19(24-14-17)16-9-7-15(8-10-16)12-18(20)21/h12,15-17,19H,2-11,13-14H2,1H3
InChIKeyCROFYNMKMYHPNQ-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.30
Rot. Bonds9

About 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane

2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane (PubChem CID 20599552) has the molecular formula C19H32F2O3 and a molecular weight of 346.46 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
PubChem CID20599552
Molecular FormulaC19H32F2O3
Molecular Weight346.46 g/mol
Exact Mass346.23
IUPAC Name2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
SMILESCCCCCCCOC1COC(C2CCC(C=C(F)F)CC2)OC1
InChIInChI=1S/C19H32F2O3/c1-2-3-4-5-6-11-22-17-13-23-19(24-14-17)16-9-7-15(8-10-16)12-18(20)21/h12,15-17,19H,2-11,13-14H2,1H3
InChIKeyCROFYNMKMYHPNQ-UHFFFAOYSA-N
XLogP5.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
2-[(E)-2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethenyl]-5-propoxyoxane
CID 20599509
5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
CID 162548124
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-iodo-1,3-dioxane
CID 162547999
2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026629
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20599587
4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one
CID 20599798
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane
CID 20599940
heptoxycyclopropane
CID 54099544

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane?
The IUPAC name of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane (CID 20599552) is 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane.
What is the SMILES notation for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane?
The canonical SMILES for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane is CCCCCCCOC1COC(C2CCC(C=C(F)F)CC2)OC1.
What is the InChIKey of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane?
The InChIKey is CROFYNMKMYHPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O3/c1-2-3-4-5-6-11-22-17-13-23-19(24-14-17)16-9-7-15(8-10-16)12-18(20)21/h12,15-17,19H,2-11,13-14H2,1H3.
What are the key properties of 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane?
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane has a molecular weight of 346.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane is sourced from PubChem (CID 20599552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).