[(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

C30H46INO5 — CID 90215404

About [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

[(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 90215404) has the molecular formula C30H46INO5 and a molecular weight of 627.60 g/mol. Its IUPAC name is [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 90215404
• Molecular Formula: C30H46INO5
• Molecular Weight: 627.60 g/mol
• Exact Mass: 627.24
• IUPAC Name: [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (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(C)=O
• InChI: InChI=1S/C30H46INO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)36-25-30(3,4)28(37-31)29(35)32-24-23-26(2)33/h6-7,9-10,12-13,15-16,18-19,28H,5,8,11,14,17,20-25H2,1-4H3,(H,32,35)/b7-6-,10-9-,13-12-,16-15-,19-18-/t28-/m0/s1
• InChIKey: VLWPAYXYOITBEN-GOCZMYEYSA-N
• XLogP: 7.31
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.60
LogP ≤ 5	7.31
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-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 90215404) is [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (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-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (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(C)=O.

What is the InChIKey of [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is VLWPAYXYOITBEN-GOCZMYEYSA-N. The full InChI is InChI=1S/C30H46INO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(34)36-25-30(3,4)28(37-31)29(35)32-24-23-26(2)33/h6-7,9-10,12-13,15-16,18-19,28H,5,8,11,14,17,20-25H2,1-4H3,(H,32,35)/b7-6-,10-9-,13-12-,16-15-,19-18-/t28-/m0/s1.

What are the key properties of [(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

[(3R)-3-iodooxy-2,2-dimethyl-4-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 627.60 g/mol, XLogP of 7.31, 21 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-oxo-4-(3-oxobutylamino)butyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 90215404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).