[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate

C40H60O9 — CID 134412896

About [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate (PubChem CID 134412896) has the molecular formula C40H60O9 and a molecular weight of 684.91 g/mol. Its IUPAC name is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
• PubChem CID: 134412896
• Molecular Formula: C40H60O9
• Molecular Weight: 684.91 g/mol
• Exact Mass: 684.42
• IUPAC Name: [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCCOC(C)C=C)CC3)cc2C)CC1
• InChI: InChI=1S/C40H60O9/c1-5-31(4)44-25-11-7-8-12-26-45-34-19-15-32(16-20-34)39(42)48-36-23-24-37(30(3)29-36)49-40(43)33-17-21-35(22-18-33)46-27-13-9-10-14-28-47-38(41)6-2/h5-6,23-24,29,31-35H,1-2,7-22,25-28H2,3-4H3
• InChIKey: NBZIUQWTEWQLFH-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.91
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate?

The IUPAC name of [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate (CID 134412896) is [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate.

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

The canonical SMILES for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCOC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCCOC(C)C=C)CC3)cc2C)CC1.

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

The InChIKey is NBZIUQWTEWQLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O9/c1-5-31(4)44-25-11-7-8-12-26-45-34-19-15-32(16-20-34)39(42)48-36-23-24-37(30(3)29-36)49-40(43)33-17-21-35(22-18-33)46-27-13-9-10-14-28-47-38(41)6-2/h5-6,23-24,29,31-35H,1-2,7-22,25-28H2,3-4H3.

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

[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate has a molecular weight of 684.91 g/mol, XLogP of 8.40, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 134412896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).