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

C21H29ClO2 — CID 19019259

IUPAC2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
SMILESCCC/C=C/C1CCC(C2COC(c3ccc(Cl)cc3)OC2)CC1
InChIInChI=1S/C21H29ClO2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-23-21(24-15-19)18-10-12-20(22)13-11-18/h4-5,10-13,16-17,19,21H,2-3,6-9,14-15H2,1H3/b5-4+
InChIKeyOZELHHZVVGKYPT-SNAWJCMRSA-N
MW348.91 g/mol
LogP6.16
Rot. Bonds5

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

2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane (PubChem CID 19019259) has the molecular formula C21H29ClO2 and a molecular weight of 348.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
PubChem CID19019259
Molecular FormulaC21H29ClO2
Molecular Weight348.91 g/mol
Exact Mass348.19
IUPAC Name2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane
SMILESCCC/C=C/C1CCC(C2COC(c3ccc(Cl)cc3)OC2)CC1
InChIInChI=1S/C21H29ClO2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-23-21(24-15-19)18-10-12-20(22)13-11-18/h4-5,10-13,16-17,19,21H,2-3,6-9,14-15H2,1H3/b5-4+
InChIKeyOZELHHZVVGKYPT-SNAWJCMRSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
5-pent-1-enyl-2-(4-propylphenyl)-1,3-dioxane
CID 54332797
1-butoxy-4-[4-[5-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-1,3-dioxan-2-yl]phenyl]-2,2,6,6-tetramethylpiperidine
CID 134486441
2-(3,4-dichlorophenyl)-5-[4-[(E)-prop-1-enyl]cyclohexyl]-1,3-dioxane
CID 19019237
5-propyl-2-[4-[4-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 56627238
2-[4-(3,4-difluorophenyl)cyclohexyl]-5-pent-1-enyl-1,3-dioxane
CID 54191136
2-(4-chlorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045723
1-chloro-4-[4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexyl]benzene
CID 139629318
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
1-chloro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]benzene
CID 139629437
4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
2-(3,4-difluorophenyl)-5-[2-[5-[(E)-pent-1-enyl]-1,3-dioxan-2-yl]ethyl]-1,3-dioxane
CID 22910649

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane (CID 19019259) is 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane is CCC/C=C/C1CCC(C2COC(c3ccc(Cl)cc3)OC2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane?
The InChIKey is OZELHHZVVGKYPT-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H29ClO2/c1-2-3-4-5-16-6-8-17(9-7-16)19-14-23-21(24-15-19)18-10-12-20(22)13-11-18/h4-5,10-13,16-17,19,21H,2-3,6-9,14-15H2,1H3/b5-4+.
What are the key properties of 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane?
2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane has a molecular weight of 348.91 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[4-[(E)-pent-1-enyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 19019259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).