5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane

C22H35ClO2 — CID 18656309

IUPAC5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)OC1
InChIInChI=1S/C22H35ClO2/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/h2,13-14,17-22H,1,3-12,15-16H2/b14-13+
InChIKeyCIWRBGVHSCGTIB-BUHFOSPRSA-N
MW366.97 g/mol
LogP6.31
Rot. Bonds6

About 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane

5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane (PubChem CID 18656309) has the molecular formula C22H35ClO2 and a molecular weight of 366.97 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
PubChem CID18656309
Molecular FormulaC22H35ClO2
Molecular Weight366.97 g/mol
Exact Mass366.23
IUPAC Name5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
SMILESC=CCCC1COC(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)OC1
InChIInChI=1S/C22H35ClO2/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/h2,13-14,17-22H,1,3-12,15-16H2/b14-13+
InChIKeyCIWRBGVHSCGTIB-BUHFOSPRSA-N
XLogP6.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.97
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane (CID 18656309) is 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane is C=CCCC1COC(C2CCC(C3CCC(/C=C/Cl)CC3)CC2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
The InChIKey is CIWRBGVHSCGTIB-BUHFOSPRSA-N. The full InChI is InChI=1S/C22H35ClO2/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/h2,13-14,17-22H,1,3-12,15-16H2/b14-13+.
What are the key properties of 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane?
5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane has a molecular weight of 366.97 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 18656309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).