2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane

C48H86O8 — CID 162195282

IUPAC2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
SMILESCC=CC1COC(CCC2COC(C3CCC(CCCC)CC3)OC2)OC1.CCCCCC1COC(CCC2COC(C3CCC(CCCC)CC3)OC2)OC1
InChIInChI=1S/C25H46O4.C23H40O4/c1-3-5-7-9-21-16-26-24(27-17-21)15-12-22-18-28-25(29-19-22)23-13-10-20(11-14-23)8-6-4-2;1-3-5-7-18-8-11-21(12-9-18)23-26-16-20(17-27-23)10-13-22-24-14-19(6-4-2)15-25-22/h20-25H,3-19H2,1-2H3;4,6,18-23H,3,5,7-17H2,1-2H3
InChIKeyZQVWVRAARURDQL-UHFFFAOYSA-N
MW791.21 g/mol
LogP11.64
Rot. Bonds19

About 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane

2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane (PubChem CID 162195282) has the molecular formula C48H86O8 and a molecular weight of 791.21 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
PubChem CID162195282
Molecular FormulaC48H86O8
Molecular Weight791.21 g/mol
Exact Mass790.63
IUPAC Name2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
SMILESCC=CC1COC(CCC2COC(C3CCC(CCCC)CC3)OC2)OC1.CCCCCC1COC(CCC2COC(C3CCC(CCCC)CC3)OC2)OC1
InChIInChI=1S/C25H46O4.C23H40O4/c1-3-5-7-9-21-16-26-24(27-17-21)15-12-22-18-28-25(29-19-22)23-13-10-20(11-14-23)8-6-4-2;1-3-5-7-18-8-11-21(12-9-18)23-26-16-20(17-27-23)10-13-22-24-14-19(6-4-2)15-25-22/h20-25H,3-19H2,1-2H3;4,6,18-23H,3,5,7-17H2,1-2H3
InChIKeyZQVWVRAARURDQL-UHFFFAOYSA-N
XLogP11.64
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.21
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane with MolForge

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Related Compounds

2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 54348466
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
2-ethyl-5-[2-[5-[(Z)-prop-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 70186654
1-pentyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 20594578
5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 57218555
5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 54530711
5-[(E)-pent-3-enyl]-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 22910733
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
1-(4-pentylcyclohexyl)-4-[(E)-4-[4-[(E)-prop-1-enyl]cyclohexyl]but-1-enyl]cyclohexane
CID 19070151
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
2-(2,2-difluoroethenyl)-5-[2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-1,3-dioxane
CID 20599451
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-(4-pentylcyclohexyl)cyclohexyl]-1,3-dioxane
CID 20599929

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The IUPAC name of 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane (CID 162195282) is 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane is CC=CC1COC(CCC2COC(C3CCC(CCCC)CC3)OC2)OC1.CCCCCC1COC(CCC2COC(C3CCC(CCCC)CC3)OC2)OC1.
What is the InChIKey of 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
The InChIKey is ZQVWVRAARURDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4.C23H40O4/c1-3-5-7-9-21-16-26-24(27-17-21)15-12-22-18-28-25(29-19-22)23-13-10-20(11-14-23)8-6-4-2;1-3-5-7-18-8-11-21(12-9-18)23-26-16-20(17-27-23)10-13-22-24-14-19(6-4-2)15-25-22/h20-25H,3-19H2,1-2H3;4,6,18-23H,3,5,7-17H2,1-2H3.
What are the key properties of 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane?
2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane has a molecular weight of 791.21 g/mol, XLogP of 11.64, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane;2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 162195282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).