[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate

C46H72O10 — CID 70118742

About [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate

[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 70118742) has the molecular formula C46H72O10 and a molecular weight of 785.07 g/mol. Its IUPAC name is [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
• PubChem CID: 70118742
• Molecular Formula: C46H72O10
• Molecular Weight: 785.07 g/mol
• Exact Mass: 784.51
• IUPAC Name: [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
• SMILES: C=CC(=O)OCCCC1CCC(CCC2CCC(C(=O)OC3OCCOC3OC(=O)C3CCC(CCC4CCC(CCCOC(=O)C=C)CC4)CC3)CC2)CC1
• InChI: InChI=1S/C46H72O10/c1-3-41(47)51-29-5-7-33-9-13-35(14-10-33)17-19-37-21-25-39(26-22-37)43(49)55-45-46(54-32-31-53-45)56-44(50)40-27-23-38(24-28-40)20-18-36-15-11-34(12-16-36)8-6-30-52-42(48)4-2/h3-4,33-40,45-46H,1-2,5-32H2
• InChIKey: YGWQHZNXLBQEQL-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.07
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?

The IUPAC name of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate (CID 70118742) is [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate is C=CC(=O)OCCCC1CCC(CCC2CCC(C(=O)OC3OCCOC3OC(=O)C3CCC(CCC4CCC(CCCOC(=O)C=C)CC4)CC3)CC2)CC1.

What is the InChIKey of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?

The InChIKey is YGWQHZNXLBQEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72O10/c1-3-41(47)51-29-5-7-33-9-13-35(14-10-33)17-19-37-21-25-39(26-22-37)43(49)55-45-46(54-32-31-53-45)56-44(50)40-27-23-38(24-28-40)20-18-36-15-11-34(12-16-36)8-6-30-52-42(48)4-2/h3-4,33-40,45-46H,1-2,5-32H2.

What are the key properties of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate?

[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 785.07 g/mol, XLogP of 9.58, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70118742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).