1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

C58H76O18 — CID 137454175

About 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate

1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 137454175) has the molecular formula C58H76O18 and a molecular weight of 1061.23 g/mol. Its IUPAC name is 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 137454175
• Molecular Formula: C58H76O18
• Molecular Weight: 1061.23 g/mol
• Exact Mass: 1060.50
• IUPAC Name: 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCCOCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(OCCCCCCOC(=O)C=C)CC5)cc4C(=O)OC)CC3)c(C(=O)OC)c2)CC1
• InChI: InChI=1S/C58H76O18/c1-5-51(59)71-34-14-9-7-8-12-32-69-38-39-16-18-40(19-17-39)53(61)73-45-28-30-49(47(36-45)57(65)67-3)75-55(63)41-20-22-42(23-21-41)56(64)76-50-31-29-46(37-48(50)58(66)68-4)74-54(62)43-24-26-44(27-25-43)70-33-13-10-11-15-35-72-52(60)6-2/h5-6,28-31,36-37,39-44H,1-2,7-27,32-35,38H2,3-4H3
• InChIKey: QPAUEHLMNNIKBZ-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.23
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate (CID 137454175) is 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCCOCC1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)C5CCC(OCCCCCCOC(=O)C=C)CC5)cc4C(=O)OC)CC3)c(C(=O)OC)c2)CC1.

What is the InChIKey of 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is QPAUEHLMNNIKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76O18/c1-5-51(59)71-34-14-9-7-8-12-32-69-38-39-16-18-40(19-17-39)53(61)73-45-28-30-49(47(36-45)57(65)67-3)75-55(63)41-20-22-42(23-21-41)56(64)76-50-31-29-46(37-48(50)58(66)68-4)74-54(62)43-24-26-44(27-25-43)70-33-13-10-11-15-35-72-52(60)6-2/h5-6,28-31,36-37,39-44H,1-2,7-27,32-35,38H2,3-4H3.

What are the key properties of 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate?

1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1061.23 g/mol, XLogP of 9.76, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-methoxycarbonyl-4-[4-(7-prop-2-enoyloxyheptoxymethyl)cyclohexanecarbonyl]oxyphenyl] 4-O-[2-methoxycarbonyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 137454175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).