(2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

C25H36O3 — CID 102366842

About (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

(2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal (PubChem CID 102366842) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
• PubChem CID: 102366842
• Molecular Formula: C25H36O3
• Molecular Weight: 384.56 g/mol
• Exact Mass: 384.27
• IUPAC Name: (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
• SMILES: C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C(C)(C)O)CC[C@]1(C)O
• InChI: InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-22(24(4,5)27)16-17-25(23,6)28/h7-15,18,22-23,27-28H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22?,23-,25+/m1/s1
• InChIKey: WDQONALTDMDXHL-ZIBHPJBKSA-N
• XLogP: 5.24
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.56
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?

The IUPAC name of (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal (CID 102366842) is (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal.

What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?

The canonical SMILES for (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal is C/C(C=O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@H]1C(C(C)(C)O)CC[C@]1(C)O.

What is the InChIKey of (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?

The InChIKey is WDQONALTDMDXHL-ZIBHPJBKSA-N. The full InChI is InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-22(24(4,5)27)16-17-25(23,6)28/h7-15,18,22-23,27-28H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22?,23-,25+/m1/s1.

What are the key properties of (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal?

(2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal has a molecular weight of 384.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,12E)-13-[(1R,2S)-2-hydroxy-5-(2-hydroxypropan-2-yl)-2-methylcyclopentyl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal is sourced from PubChem (CID 102366842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).