2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde

C23H38O2 — CID 11325456

About 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde

2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde (PubChem CID 11325456) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde
• PubChem CID: 11325456
• Molecular Formula: C23H38O2
• Molecular Weight: 346.56 g/mol
• Exact Mass: 346.29
• IUPAC Name: 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1CC[C@H](CC=O)OC1
• InChI: InChI=1S/C23H38O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22-14-15-23(16-17-24)25-18-22/h8,10,12,17,22-23H,5-7,9,11,13-16,18H2,1-4H3/b20-10+,21-12+/t22-,23+/m0/s1
• InChIKey: LYUYHGXPBFLCOX-LXJWGMGSSA-N
• XLogP: 6.57
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.56
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde?

The IUPAC name of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde (CID 11325456) is 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde.

What is the SMILES notation for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde?

The canonical SMILES for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H]1CC[C@H](CC=O)OC1.

What is the InChIKey of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde?

The InChIKey is LYUYHGXPBFLCOX-LXJWGMGSSA-N. The full InChI is InChI=1S/C23H38O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-22-14-15-23(16-17-24)25-18-22/h8,10,12,17,22-23H,5-7,9,11,13-16,18H2,1-4H3/b20-10+,21-12+/t22-,23+/m0/s1.

What are the key properties of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde?

2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde has a molecular weight of 346.56 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 11325456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).