methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate

C31H55NO6 — CID 100924401

About methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate

methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate (PubChem CID 100924401) has the molecular formula C31H55NO6 and a molecular weight of 537.78 g/mol. Its IUPAC name is methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate.

Molecular Properties

• Compound Name: methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate
• PubChem CID: 100924401
• Molecular Formula: C31H55NO6
• Molecular Weight: 537.78 g/mol
• Exact Mass: 537.40
• IUPAC Name: methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate
• SMILES: CCCCC/C=C\CCCCCCC/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H55NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h13-14,22-23,26H,9-12,15-21,24-25H2,1-8H3/b14-13-,23-22-/t26-/m0/s1
• InChIKey: JIFNPURKLCOLQX-AXDSPHOTSA-N
• XLogP: 8.90
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.78
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate?

The IUPAC name of methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate (CID 100924401) is methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate.

What is the SMILES notation for methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate?

The canonical SMILES for methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate is CCCCC/C=C\CCCCCCC/C=C\CC[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate?

The InChIKey is JIFNPURKLCOLQX-AXDSPHOTSA-N. The full InChI is InChI=1S/C31H55NO6/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27(33)36-8)32(28(34)37-30(2,3)4)29(35)38-31(5,6)7/h13-14,22-23,26H,9-12,15-21,24-25H2,1-8H3/b14-13-,23-22-/t26-/m0/s1.

What are the key properties of methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate?

methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate has a molecular weight of 537.78 g/mol, XLogP of 8.90, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5Z,14Z)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]icosa-5,14-dienoate is sourced from PubChem (CID 100924401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).