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

C34H54INO4 — CID 138713311

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

[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 138713311) has the molecular formula C34H54INO4 and a molecular weight of 667.71 g/mol. Its IUPAC name is [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 138713311
• Molecular Formula: C34H54INO4
• Molecular Weight: 667.71 g/mol
• Exact Mass: 667.31
• IUPAC Name: [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-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](CI)C(=O)NCCC(=O)C(C)(C)C
• InChI: InChI=1S/C34H54INO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(38)40-28-34(5,6)29(27-35)32(39)36-26-25-30(37)33(2,3)4/h8-9,11-12,14-15,17-18,20-21,29H,7,10,13,16,19,22-28H2,1-6H3,(H,36,39)/b9-8-,12-11-,15-14-,18-17-,21-20-/t29-/m0/s1
• InChIKey: PGWQGPBWAZCISL-VAANDTQOSA-N
• XLogP: 8.65
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.71
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (CID 138713311) is [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate.

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

The canonical SMILES for [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-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](CI)C(=O)NCCC(=O)C(C)(C)C.

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

The InChIKey is PGWQGPBWAZCISL-VAANDTQOSA-N. The full InChI is InChI=1S/C34H54INO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(38)40-28-34(5,6)29(27-35)32(39)36-26-25-30(37)33(2,3)4/h8-9,11-12,14-15,17-18,20-21,29H,7,10,13,16,19,22-28H2,1-6H3,(H,36,39)/b9-8-,12-11-,15-14-,18-17-,21-20-/t29-/m0/s1.

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

[(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 667.71 g/mol, XLogP of 8.65, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[(4,4-dimethyl-3-oxopentyl)amino]-3-(iodomethyl)-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 138713311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).