(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid

C28H42O4 — CID 141424711

About (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid (PubChem CID 141424711) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid
• PubChem CID: 141424711
• Molecular Formula: C28H42O4
• Molecular Weight: 442.64 g/mol
• Exact Mass: 442.31
• IUPAC Name: (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid
• SMILES: CCCCCCCC(=O)CC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)C[C@H]1O
• InChI: InChI=1S/C28H42O4/c1-2-3-4-5-11-16-23(29)19-20-25-24(17-12-6-7-13-18-28(31)32)26(21-27(25)30)22-14-9-8-10-15-22/h6,8-10,12,14-15,24-27,30H,2-5,7,11,13,16-21H2,1H3,(H,31,32)/b12-6-/t24-,25+,26+,27+/m0/s1
• InChIKey: TYCDJYOQGRJDQD-FCMIQLMASA-N
• XLogP: 6.68
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.64
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid (CID 141424711) is (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid is CCCCCCCC(=O)CC[C@@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](c2ccccc2)C[C@H]1O.

What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid?

The InChIKey is TYCDJYOQGRJDQD-FCMIQLMASA-N. The full InChI is InChI=1S/C28H42O4/c1-2-3-4-5-11-16-23(29)19-20-25-24(17-12-6-7-13-18-28(31)32)26(21-27(25)30)22-14-9-8-10-15-22/h6,8-10,12,14-15,24-27,30H,2-5,7,11,13,16-21H2,1H3,(H,31,32)/b12-6-/t24-,25+,26+,27+/m0/s1.

What are the key properties of (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid?

(Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid has a molecular weight of 442.64 g/mol, XLogP of 6.68, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5S)-3-hydroxy-2-(3-oxodecyl)-5-phenylcyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 141424711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).