4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

C38H50N2O14 — CID 134352399

About 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate

4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (PubChem CID 134352399) has the molecular formula C38H50N2O14 and a molecular weight of 758.82 g/mol. Its IUPAC name is 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• PubChem CID: 134352399
• Molecular Formula: C38H50N2O14
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.33
• IUPAC Name: 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)c(/C(=N/NC)OO)c2)CC1
• InChI: InChI=1S/C38H50N2O14/c1-4-32(41)48-20-6-8-22-50-35(43)25-10-14-27(15-11-25)37(45)52-29-18-19-31(30(24-29)34(54-47)40-39-3)53-38(46)28-16-12-26(13-17-28)36(44)51-23-9-7-21-49-33(42)5-2/h4-5,18-19,24-28,39,47H,1-2,6-17,20-23H2,3H3/b40-34-
• InChIKey: XZLZHXXNWINECC-UQQUJRAVSA-N
• XLogP: 4.59
• TPSA: 211.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate (CID 134352399) is 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)OCCCCOC(=O)C=C)CC3)c(/C(=N/NC)OO)c2)CC1.

What is the InChIKey of 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

The InChIKey is XZLZHXXNWINECC-UQQUJRAVSA-N. The full InChI is InChI=1S/C38H50N2O14/c1-4-32(41)48-20-6-8-22-50-35(43)25-10-14-27(15-11-25)37(45)52-29-18-19-31(30(24-29)34(54-47)40-39-3)53-38(46)28-16-12-26(13-17-28)36(44)51-23-9-7-21-49-33(42)5-2/h4-5,18-19,24-28,39,47H,1-2,6-17,20-23H2,3H3/b40-34-.

What are the key properties of 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate?

4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 758.82 g/mol, XLogP of 4.59, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(Z)-C-hydroperoxy-N-(methylamino)carbonimidoyl]-4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134352399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).