propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

C26H43IO5 — CID 59773076

About propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (PubChem CID 59773076) has the molecular formula C26H43IO5 and a molecular weight of 562.53 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• PubChem CID: 59773076
• Molecular Formula: C26H43IO5
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.22
• IUPAC Name: propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1
• InChI: InChI=1S/C26H43IO5/c1-4-5-10-14-26(30-16-17-31-26)15-13-22-21(19-27)18-24(28)23(22)11-8-6-7-9-12-25(29)32-20(2)3/h6,8,20-23H,4-5,7,9-19H2,1-3H3/b8-6-/t21-,22-,23+/m0/s1
• InChIKey: GYVNFDRZWYJHBC-PGEMADLUSA-N
• XLogP: 6.41
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The IUPAC name of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (CID 59773076) is propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is CCCCCC1(CC[C@H]2[C@H](CI)CC(=O)[C@@H]2C/C=C\CCCC(=O)OC(C)C)OCCO1.

What is the InChIKey of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The InChIKey is GYVNFDRZWYJHBC-PGEMADLUSA-N. The full InChI is InChI=1S/C26H43IO5/c1-4-5-10-14-26(30-16-17-31-26)15-13-22-21(19-27)18-24(28)23(22)11-8-6-7-9-12-25(29)32-20(2)3/h6,8,20-23H,4-5,7,9-19H2,1-3H3/b8-6-/t21-,22-,23+/m0/s1.

What are the key properties of propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 562.53 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (Z)-7-[(1R,2R,3R)-3-(iodomethyl)-5-oxo-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 59773076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).