2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate

C31H51NO5 — CID 123961126

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate (PubChem CID 123961126) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate.

Molecular Properties

• Compound Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
• PubChem CID: 123961126
• Molecular Formula: C31H51NO5
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.38
• IUPAC Name: 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)OCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H51NO5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35-28(7-2)29(33)36-27-25-32-30(34)37-31(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-27H2,1-5H3,(H,32,34)
• InChIKey: SOAKZTQHZYFVMK-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?

The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate (CID 123961126) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate.

What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?

The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate is CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)C(=O)OCCNC(=O)OC(C)(C)C.

What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?

The InChIKey is SOAKZTQHZYFVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO5/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-35-28(7-2)29(33)36-27-25-32-30(34)37-31(3,4)5/h8-9,11-12,14-15,17-18,20-21,28H,6-7,10,13,16,19,22-27H2,1-5H3,(H,32,34).

What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate?

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate has a molecular weight of 517.75 g/mol, XLogP of 7.77, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-icosa-5,8,11,14,17-pentaenoxybutanoate is sourced from PubChem (CID 123961126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).