[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C22H33F7O4 — CID 20615303

IUPAC[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC1CCC(C2COC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC2)CC1
InChIInChI=1S/C22H33F7O4/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-31-19(32-14-17)33-18(30)20(23,24)21(25,26)22(27,28)29/h15-17,19H,2-14H2,1H3
InChIKeyBAWBKLYGBSGJMK-UHFFFAOYSA-N
MW494.49 g/mol
LogP6.87
Rot. Bonds11

About [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 20615303) has the molecular formula C22H33F7O4 and a molecular weight of 494.49 g/mol. Its IUPAC name is [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID20615303
Molecular FormulaC22H33F7O4
Molecular Weight494.49 g/mol
Exact Mass494.23
IUPAC Name[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCCCC1CCC(C2COC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC2)CC1
InChIInChI=1S/C22H33F7O4/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-31-19(32-14-17)33-18(30)20(23,24)21(25,26)22(27,28)29/h15-17,19H,2-14H2,1H3
InChIKeyBAWBKLYGBSGJMK-UHFFFAOYSA-N
XLogP6.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20614982
2-[4-[5-(4-Fluorobutyl)-1,3-dioxan-2-yl]cyclohexyl]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20614987
2-[5-[4-(4-Fluorobutyl)cyclohexyl]-1,3-dioxan-2-yl]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 20614992
2-[5-(4-Propylcyclohexyl)-1,3-dioxan-2-yl]ethyl 2,2,2-trifluoroacetate
CID 20614994
[4-[2-(5-Propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615079
[5-[2-(4-Ethylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615261
[5-[2-(4-Pentylcyclohexyl)ethyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
CID 20615265
[5-[4-(2,2-Difluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615273
[5-[4-(3-Fluoropropyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615279
[5-[4-(7-Fluoroheptyl)cyclohexyl]-1,3-dioxan-2-yl] 2,2-difluoroacetate
CID 20615281
[5-(4-Butylcyclohexyl)-1,3-dioxan-2-yl]methyl 2,2-difluoroacetate
CID 20615286
[5-(4-Ethylcyclohexyl)-1,3-dioxan-2-yl] 2,2,2-trifluoroacetate
CID 20615295

Frequently Asked Questions

What is the IUPAC name of [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 20615303) is [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCCCC1CCC(C2COC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC2)CC1.
What is the InChIKey of [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BAWBKLYGBSGJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F7O4/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)17-13-31-19(32-14-17)33-18(30)20(23,24)21(25,26)22(27,28)29/h15-17,19H,2-14H2,1H3.
What are the key properties of [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 494.49 g/mol, XLogP of 6.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-octylcyclohexyl)-1,3-dioxan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 20615303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).