2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

C32H49NO6 — CID 90049732

About 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 90049732) has the molecular formula C32H49NO6 and a molecular weight of 543.75 g/mol. Its IUPAC name is 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
• PubChem CID: 90049732
• Molecular Formula: C32H49NO6
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.36
• IUPAC Name: 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1
• InChI: InChI=1S/C32H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30(36)38-28(2)39-31(37)33-27-32(26-29(34)35)24-21-19-22-25-32/h4-5,7-8,10-11,13-14,16-17,28H,3,6,9,12,15,18-27H2,1-2H3,(H,33,37)(H,34,35)/b5-4-,8-7-,11-10-,14-13-,17-16-
• InChIKey: NWSAVDPQXUTXLZ-JEBPEJKESA-N
• XLogP: 7.95
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
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 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid (CID 90049732) is 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)OC(=O)NCC1(CC(=O)O)CCCCC1.

What is the InChIKey of 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?

The InChIKey is NWSAVDPQXUTXLZ-JEBPEJKESA-N. The full InChI is InChI=1S/C32H49NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30(36)38-28(2)39-31(37)33-27-32(26-29(34)35)24-21-19-22-25-32/h4-5,7-8,10-11,13-14,16-17,28H,3,6,9,12,15,18-27H2,1-2H3,(H,33,37)(H,34,35)/b5-4-,8-7-,11-10-,14-13-,17-16-.

What are the key properties of 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid?

2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 543.75 g/mol, XLogP of 7.95, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90049732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).