5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane

C14H17ClO2 — CID 18652891

IUPAC5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C14H17ClO2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2
InChIKeyQCFZXEUMDXJOFS-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.97
Rot. Bonds4

About 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane

5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane (PubChem CID 18652891) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
PubChem CID18652891
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane
SMILESC=CCCC1COC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C14H17ClO2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2
InChIKeyQCFZXEUMDXJOFS-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.97
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

2-(4-Chlorophenyl)-1,3-dioxolane
CID 305775
2-(4-Chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylic acid
CID 2174396
2-Phenyl-1,3-dioxane
CID 69874
Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
1,3-Dioxane, 5,5-dimethyl-2-phenyl-
CID 69895
Bis(p-chlorobenzyl) ether
CID 41869
m-Dioxane, 5,5-bis(chloromethyl)-2-phenyl-
CID 22477
m-Dioxan-5-amine, 2-(p-chlorophenyl)-
CID 52839
Orthobenzoic acid, p-chloro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175716
4-Chlorobenzaldehyde dimethyl acetal
CID 520661
2-Chlorobenzaldehyde ethylene ketal
CID 4054551
1-Chloro-4-(diethoxymethyl)benzene
CID 326160

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane (CID 18652891) is 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane is C=CCCC1COC(c2ccc(Cl)cc2)OC1.
What is the InChIKey of 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane?
The InChIKey is QCFZXEUMDXJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(15)8-6-12/h2,5-8,11,14H,1,3-4,9-10H2.
What are the key properties of 5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane?
5-but-3-enyl-2-(4-chlorophenyl)-1,3-dioxane has a molecular weight of 252.74 g/mol, XLogP of 3.97, 4 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-chlorophenyl)-1,3-dioxane is sourced from PubChem (CID 18652891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).