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

C21H29ClO2 — CID 18652901

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(C2CCC(c3ccc(Cl)cc3)CC2)OC1
InChIInChI=1S/C21H29ClO2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h2,10-13,16-17,19,21H,1,3-9,14-15H2
InChIKeyJERBJJKIEHUOAL-UHFFFAOYSA-N
MW348.91 g/mol
LogP5.96
Rot. Bonds6

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

2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane (PubChem CID 18652901) has the molecular formula C21H29ClO2 and a molecular weight of 348.91 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
PubChem CID18652901
Molecular FormulaC21H29ClO2
Molecular Weight348.91 g/mol
Exact Mass348.19
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane
SMILESC=CCCCC1COC(C2CCC(c3ccc(Cl)cc3)CC2)OC1
InChIInChI=1S/C21H29ClO2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h2,10-13,16-17,19,21H,1,3-9,14-15H2
InChIKeyJERBJJKIEHUOAL-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-but-3-enyl-2-[4-[4-(3,4-difluorophenyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18997892
5-but-3-enyl-2-[4-(4-ethynylphenyl)cyclohexyl]-1,3-dioxane
CID 19781307
2-but-3-enyl-6-[4-(4-chlorophenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867610
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
CID 18652891
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
2-(4-chlorophenyl)-5-(4-pent-4-enylcyclohexyl)pyrimidine
CID 19380559
(2S,4R,5S)-2-[4-(4-chlorophenyl)cyclohexyl]-4-methyl-5-octyl-1,3-dioxane
CID 67742702
2-[4-[4-(3,5-dichloro-4-methylphenyl)phenyl]cyclohexyl]-5-ethyl-1,3-dioxane
CID 20656744
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386551
5-butyl-2-[4-[3-fluoro-4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 67571085
2-[4-(3-fluoro-4-methylphenyl)cyclohexyl]-5-propyl-1,3-dioxane
CID 20656727
5-nonyl-2-[4-(3,4,5-trifluorophenyl)cyclohexyl]-1,3-dioxane
CID 150918398

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane (CID 18652901) is 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane is C=CCCCC1COC(C2CCC(c3ccc(Cl)cc3)CC2)OC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
The InChIKey is JERBJJKIEHUOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClO2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h2,10-13,16-17,19,21H,1,3-9,14-15H2.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane?
2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane has a molecular weight of 348.91 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)cyclohexyl]-5-pent-4-enyl-1,3-dioxane is sourced from PubChem (CID 18652901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).