[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

C53H68O13 — CID 167130964

About [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate

[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (PubChem CID 167130964) has the molecular formula C53H68O13 and a molecular weight of 913.11 g/mol. Its IUPAC name is [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• PubChem CID: 167130964
• Molecular Formula: C53H68O13
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.47
• IUPAC Name: [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)CC)cc5)CC4)cc3C=O)CC2)cc1
• InChI: InChI=1S/C53H68O13/c1-3-50(55)61-33-11-7-5-9-31-59-44-21-25-46(26-22-44)65-52(57)41-17-13-39(14-18-41)37-63-48-29-30-49(43(35-48)36-54)64-38-40-15-19-42(20-16-40)53(58)66-47-27-23-45(24-28-47)60-32-10-6-8-12-34-62-51(56)4-2/h4,21-30,35-36,39-42H,2-3,5-20,31-34,37-38H2,1H3
• InChIKey: AFIZHWDBAMCPJJ-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 159.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The IUPAC name of [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate (CID 167130964) is [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(COc3ccc(OCC4CCC(C(=O)Oc5ccc(OCCCCCCOC(=O)CC)cc5)CC4)cc3C=O)CC2)cc1.

What is the InChIKey of [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

The InChIKey is AFIZHWDBAMCPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68O13/c1-3-50(55)61-33-11-7-5-9-31-59-44-21-25-46(26-22-44)65-52(57)41-17-13-39(14-18-41)37-63-48-29-30-49(43(35-48)36-54)64-38-40-15-19-42(20-16-40)53(58)66-47-27-23-45(24-28-47)60-32-10-6-8-12-34-62-51(56)4-2/h4,21-30,35-36,39-42H,2-3,5-20,31-34,37-38H2,1H3.

What are the key properties of [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate?

[4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate has a molecular weight of 913.11 g/mol, XLogP of 10.64, 29 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(6-propanoyloxyhexoxy)phenyl] 4-[[3-formyl-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methoxy]phenoxy]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 167130964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).