2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane

C22H34F2O4 — CID 20599479

IUPAC2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESCCC/C=C/C1CCC(C2COC(C3COC(CC=C(F)F)OC3)OC2)CC1
InChIInChI=1S/C22H34F2O4/c1-2-3-4-5-16-6-8-17(9-7-16)18-12-27-22(28-13-18)19-14-25-21(26-15-19)11-10-20(23)24/h4-5,10,16-19,21-22H,2-3,6-9,11-15H2,1H3/b5-4+
InChIKeyDVPLXMQVKQSMMN-SNAWJCMRSA-N
MW400.51 g/mol
LogP5.30
Rot. Bonds7

About 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane

2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane (PubChem CID 20599479) has the molecular formula C22H34F2O4 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
PubChem CID20599479
Molecular FormulaC22H34F2O4
Molecular Weight400.51 g/mol
Exact Mass400.24
IUPAC Name2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane
SMILESCCC/C=C/C1CCC(C2COC(C3COC(CC=C(F)F)OC3)OC2)CC1
InChIInChI=1S/C22H34F2O4/c1-2-3-4-5-16-6-8-17(9-7-16)18-12-27-22(28-13-18)19-14-25-21(26-15-19)11-10-20(23)24/h4-5,10,16-19,21-22H,2-3,6-9,11-15H2,1H3/b5-4+
InChIKeyDVPLXMQVKQSMMN-SNAWJCMRSA-N
XLogP5.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The IUPAC name of 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane (CID 20599479) is 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane.
What is the SMILES notation for 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The canonical SMILES for 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane is CCC/C=C/C1CCC(C2COC(C3COC(CC=C(F)F)OC3)OC2)CC1.
What is the InChIKey of 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
The InChIKey is DVPLXMQVKQSMMN-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H34F2O4/c1-2-3-4-5-16-6-8-17(9-7-16)18-12-27-22(28-13-18)19-14-25-21(26-15-19)11-10-20(23)24/h4-5,10,16-19,21-22H,2-3,6-9,11-15H2,1H3/b5-4+.
What are the key properties of 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane?
2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane has a molecular weight of 400.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroprop-2-enyl)-5-[5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxan-2-yl]-1,3-dioxane is sourced from PubChem (CID 20599479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).