[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate

C22H29ClO4 — CID 139724803

IUPAC[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate
SMILESO=C(OC1CCC(C2CCC(CCC3OO3)CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClO4/c23-19-10-6-18(7-11-19)22(24)25-20-12-8-17(9-13-20)16-4-1-15(2-5-16)3-14-21-26-27-21/h6-7,10-11,15-17,20-21H,1-5,8-9,12-14H2
InChIKeyMSULOAAVPOUGCA-UHFFFAOYSA-N
MW392.92 g/mol
LogP5.93
Rot. Bonds6

About [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate

[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate (PubChem CID 139724803) has the molecular formula C22H29ClO4 and a molecular weight of 392.92 g/mol. Its IUPAC name is [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate
PubChem CID139724803
Molecular FormulaC22H29ClO4
Molecular Weight392.92 g/mol
Exact Mass392.18
IUPAC Name[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate
SMILESO=C(OC1CCC(C2CCC(CCC3OO3)CC2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClO4/c23-19-10-6-18(7-11-19)22(24)25-20-12-8-17(9-13-20)16-4-1-15(2-5-16)3-14-21-26-27-21/h6-7,10-11,15-17,20-21H,1-5,8-9,12-14H2
InChIKeyMSULOAAVPOUGCA-UHFFFAOYSA-N
XLogP5.93
TPSA51.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.92
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate?
The IUPAC name of [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate (CID 139724803) is [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate?
The canonical SMILES for [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate is O=C(OC1CCC(C2CCC(CCC3OO3)CC2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate?
The InChIKey is MSULOAAVPOUGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO4/c23-19-10-6-18(7-11-19)22(24)25-20-12-8-17(9-13-20)16-4-1-15(2-5-16)3-14-21-26-27-21/h6-7,10-11,15-17,20-21H,1-5,8-9,12-14H2.
What are the key properties of [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate?
[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate has a molecular weight of 392.92 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate is sourced from PubChem (CID 139724803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).