[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate

C28H38N2O6 — CID 89155556

IUPAC[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
SMILESCCCCNOc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(ONCCCC)cc3)CC2)cc1
InChIInChI=1S/C28H38N2O6/c1-3-5-19-29-35-25-11-7-21(8-12-25)27(31)33-23-15-17-24(18-16-23)34-28(32)22-9-13-26(14-10-22)36-30-20-6-4-2/h7-14,23-24,29-30H,3-6,15-20H2,1-2H3
InChIKeyWKAIKMUWVYJEDL-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.38
Rot. Bonds14

About [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate

[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate (PubChem CID 89155556) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate.

Molecular Properties

Compound Name[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
PubChem CID89155556
Molecular FormulaC28H38N2O6
Molecular Weight498.62 g/mol
Exact Mass498.27
IUPAC Name[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate
SMILESCCCCNOc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(ONCCCC)cc3)CC2)cc1
InChIInChI=1S/C28H38N2O6/c1-3-5-19-29-35-25-11-7-21(8-12-25)27(31)33-23-15-17-24(18-16-23)34-28(32)22-9-13-26(14-10-22)36-30-20-6-4-2/h7-14,23-24,29-30H,3-6,15-20H2,1-2H3
InChIKeyWKAIKMUWVYJEDL-UHFFFAOYSA-N
XLogP5.38
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
bis(4-aminocyclohexyl) benzene-1,4-dicarboxylate;propane
CID 70377044
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244
bis[2-[2-(2-butoxyethoxy)ethoxy]ethyl] benzene-1,4-dicarboperoxoate
CID 154255767
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
(4-propylcyclohexyl) 4-(4-butylcyclohexyl)benzoate
CID 3085888
[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
CID 102155991
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167

Frequently Asked Questions

What is the IUPAC name of [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate?
The IUPAC name of [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate (CID 89155556) is [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate.
What is the SMILES notation for [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate?
The canonical SMILES for [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate is CCCCNOc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(ONCCCC)cc3)CC2)cc1.
What is the InChIKey of [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate?
The InChIKey is WKAIKMUWVYJEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-3-5-19-29-35-25-11-7-21(8-12-25)27(31)33-23-15-17-24(18-16-23)34-28(32)22-9-13-26(14-10-22)36-30-20-6-4-2/h7-14,23-24,29-30H,3-6,15-20H2,1-2H3.
What are the key properties of [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate?
[4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate has a molecular weight of 498.62 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(butylaminooxy)benzoyl]oxycyclohexyl] 4-(butylaminooxy)benzoate is sourced from PubChem (CID 89155556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).