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

C24H38O2 — CID 12967374

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

2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal (PubChem CID 12967374) has the molecular formula C24H38O2 and a molecular weight of 358.57 g/mol. Its IUPAC name is 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal.

Molecular Properties

• Compound Name: 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal
• PubChem CID: 12967374
• Molecular Formula: C24H38O2
• Molecular Weight: 358.57 g/mol
• Exact Mass: 358.29
• IUPAC Name: 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal
• SMILES: C=C(C=O)[C@H]1CC[C@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
• InChI: InChI=1S/C24H38O2/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-23-15-16-24(26-18-23)22(5)17-25/h9,11,13,17,23-24H,5-8,10,12,14-16,18H2,1-4H3/b20-11+,21-13+/t23-,24+/m0/s1
• InChIKey: RDMWIOZONHPHBG-ARDDFUAWSA-N
• XLogP: 6.74
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.57
LogP ≤ 5	6.74
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'}, {'alert_name': 'Michael_acceptor_1', '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]prop-2-enal?

The IUPAC name of 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal (CID 12967374) is 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal.

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

The canonical SMILES for 2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal is C=C(C=O)[C@H]1CC[C@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.

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

The InChIKey is RDMWIOZONHPHBG-ARDDFUAWSA-N. The full InChI is InChI=1S/C24H38O2/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-23-15-16-24(26-18-23)22(5)17-25/h9,11,13,17,23-24H,5-8,10,12,14-16,18H2,1-4H3/b20-11+,21-13+/t23-,24+/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]prop-2-enal?

2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enal has a molecular weight of 358.57 g/mol, XLogP of 6.74, 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]prop-2-enal is sourced from PubChem (CID 12967374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).