5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane

C22H37ClO2 — CID 54530711

IUPAC5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(C3CCC(C=CCl)CC3)CC2)OC1
InChIInChI=1S/C22H37ClO2/c1-2-3-4-18-15-24-22(25-16-18)21-11-9-20(10-12-21)19-7-5-17(6-8-19)13-14-23/h13-14,17-22H,2-12,15-16H2,1H3
InChIKeyYWHZOHUJHGLIGN-UHFFFAOYSA-N
MW368.99 g/mol
LogP6.53
Rot. Bonds6

About 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane

5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 54530711) has the molecular formula C22H37ClO2 and a molecular weight of 368.99 g/mol. Its IUPAC name is 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID54530711
Molecular FormulaC22H37ClO2
Molecular Weight368.99 g/mol
Exact Mass368.25
IUPAC Name5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESCCCCC1COC(C2CCC(C3CCC(C=CCl)CC3)CC2)OC1
InChIInChI=1S/C22H37ClO2/c1-2-3-4-18-15-24-22(25-16-18)21-11-9-20(10-12-21)19-7-5-17(6-8-19)13-14-23/h13-14,17-22H,2-12,15-16H2,1H3
InChIKeyYWHZOHUJHGLIGN-UHFFFAOYSA-N
XLogP6.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.99
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane with MolForge

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Related Compounds

5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 18656309
2-(4-butylcyclohexyl)-5-[2-(5-prop-1-enyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 54348466
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
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
1-butyl-4-[(E)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethenyl]cyclohexane
CID 139659740
2-[4-[4-[(E)-2-[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]ethenyl]cyclohexyl]cyclohexyl]-5-propyl-1,3-dioxane
CID 90180120
2-(4-chlorocyclohexyl)-5-propyl-1,3-dioxane
CID 70491984
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
4-(5-butyl-1,3-dioxan-2-yl)-1-propylcyclohexane-1-carbonitrile
CID 18596634
2-(4-ethylcyclohexyl)-5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxane
CID 22910567
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane (CID 54530711) is 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane is CCCCC1COC(C2CCC(C3CCC(C=CCl)CC3)CC2)OC1.
What is the InChIKey of 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is YWHZOHUJHGLIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37ClO2/c1-2-3-4-18-15-24-22(25-16-18)21-11-9-20(10-12-21)19-7-5-17(6-8-19)13-14-23/h13-14,17-22H,2-12,15-16H2,1H3.
What are the key properties of 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane?
5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 368.99 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-[4-(2-chloroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 54530711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).