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

C31H51NO5 — CID 175345023

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

ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 175345023) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 175345023
• Molecular Formula: C31H51NO5
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.38
• IUPAC Name: ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C31H51NO5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36-31(8-2,28(33)35-9-3)32-29(34)37-30(4,5)6/h10-11,13-14,16-17,19-20,22-23H,7-9,12,15,18,21,24-27H2,1-6H3,(H,32,34)/b11-10-,14-13-,17-16-,20-19-,23-22-
• InChIKey: NLNHVWNGOVQQHC-RDOWKDNJSA-N
• XLogP: 8.12
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	8.12
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 175345023) is ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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

The canonical SMILES for ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)(NC(=O)OC(C)(C)C)C(=O)OCC.

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

The InChIKey is NLNHVWNGOVQQHC-RDOWKDNJSA-N. The full InChI is InChI=1S/C31H51NO5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-36-31(8-2,28(33)35-9-3)32-29(34)37-30(4,5)6/h10-11,13-14,16-17,19-20,22-23H,7-9,12,15,18,21,24-27H2,1-6H3,(H,32,34)/b11-10-,14-13-,17-16-,20-19-,23-22-.

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

ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 517.75 g/mol, XLogP of 8.12, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 175345023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).