1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate

C30H49NO5 — CID 170008540

About 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate

1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate (PubChem CID 170008540) has the molecular formula C30H49NO5 and a molecular weight of 503.72 g/mol. Its IUPAC name is 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate
• PubChem CID: 170008540
• Molecular Formula: C30H49NO5
• Molecular Weight: 503.72 g/mol
• Exact Mass: 503.36
• IUPAC Name: 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC(=O)CCCC(=O)OC(C)C
• InChI: InChI=1S/C30H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28(32)31-25-26-35-29(33)23-21-24-30(34)36-27(2)3/h8-9,11-12,14-15,17-18,27H,4-7,10,13,16,19-26H2,1-3H3,(H,31,32)/b9-8-,12-11-,15-14-,18-17-
• InChIKey: MCYFVXIRQDVVIV-GKFVBPDJSA-N
• XLogP: 6.91
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.72
LogP ≤ 5	6.91
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 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate?

The IUPAC name of 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate (CID 170008540) is 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate.

What is the SMILES notation for 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate?

The canonical SMILES for 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOC(=O)CCCC(=O)OC(C)C.

What is the InChIKey of 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate?

The InChIKey is MCYFVXIRQDVVIV-GKFVBPDJSA-N. The full InChI is InChI=1S/C30H49NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-28(32)31-25-26-35-29(33)23-21-24-30(34)36-27(2)3/h8-9,11-12,14-15,17-18,27H,4-7,10,13,16,19-26H2,1-3H3,(H,31,32)/b9-8-,12-11-,15-14-,18-17-.

What are the key properties of 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate?

1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate has a molecular weight of 503.72 g/mol, XLogP of 6.91, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethyl] 5-O-propan-2-yl pentanedioate is sourced from PubChem (CID 170008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).