[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate

C38H55NO10 — CID 145493654

About [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate (PubChem CID 145493654) has the molecular formula C38H55NO10 and a molecular weight of 685.86 g/mol. Its IUPAC name is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate
• PubChem CID: 145493654
• Molecular Formula: C38H55NO10
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.38
• IUPAC Name: [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)N3CCC(OCCCCCCOC(=O)C=C)CC3)cc2C)CC1
• InChI: InChI=1S/C38H55NO10/c1-4-35(40)46-26-12-8-6-10-24-44-31-16-14-30(15-17-31)37(42)49-34-19-18-33(28-29(34)3)48-38(43)39-22-20-32(21-23-39)45-25-11-7-9-13-27-47-36(41)5-2/h4-5,18-19,28,30-32H,1-2,6-17,20-27H2,3H3
• InChIKey: HUBPPRWPZSYHNU-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 126.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate?

The IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate (CID 145493654) is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate.

What is the SMILES notation for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate?

The canonical SMILES for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate is C=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)N3CCC(OCCCCCCOC(=O)C=C)CC3)cc2C)CC1.

What is the InChIKey of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate?

The InChIKey is HUBPPRWPZSYHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55NO10/c1-4-35(40)46-26-12-8-6-10-24-44-31-16-14-30(15-17-31)37(42)49-34-19-18-33(28-29(34)3)48-38(43)39-22-20-32(21-23-39)45-25-11-7-9-13-27-47-36(41)5-2/h4-5,18-19,28,30-32H,1-2,6-17,20-27H2,3H3.

What are the key properties of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate?

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate has a molecular weight of 685.86 g/mol, XLogP of 7.03, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)piperidine-1-carboxylate is sourced from PubChem (CID 145493654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).