[(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C32H50INO5 — CID 138712796

About [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138712796) has the molecular formula C32H50INO5 and a molecular weight of 655.66 g/mol. Its IUPAC name is [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138712796
• Molecular Formula: C32H50INO5
• Molecular Weight: 655.66 g/mol
• Exact Mass: 655.27
• IUPAC Name: [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](OI)C(=O)NCCC(=O)C(C)C
• InChI: InChI=1S/C32H50INO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(36)38-26-32(4,5)30(39-33)31(37)34-25-24-28(35)27(2)3/h7-8,10-11,13-14,16-17,19-20,27,30H,6,9,12,15,18,21-26H2,1-5H3,(H,34,37)/b8-7-,11-10-,14-13-,17-16-,20-19-/t30-/m0/s1
• InChIKey: ZTHRTMGBYMCFFZ-MKDRTLOUSA-N
• XLogP: 7.94
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	7.94
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138712796) is [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](OI)C(=O)NCCC(=O)C(C)C.

What is the InChIKey of [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is ZTHRTMGBYMCFFZ-MKDRTLOUSA-N. The full InChI is InChI=1S/C32H50INO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(36)38-26-32(4,5)30(39-33)31(37)34-25-24-28(35)27(2)3/h7-8,10-11,13-14,16-17,19-20,27,30H,6,9,12,15,18,21-26H2,1-5H3,(H,34,37)/b8-7-,11-10-,14-13-,17-16-,20-19-/t30-/m0/s1.

What are the key properties of [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 655.66 g/mol, XLogP of 7.94, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-iodooxy-2,2-dimethyl-4-[(4-methyl-3-oxopentyl)amino]-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138712796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).