[(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate

C29H49NO5 — CID 6438672

About [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate

[(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate (PubChem CID 6438672) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate.

Molecular Properties

• Compound Name: [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate
• PubChem CID: 6438672
• Molecular Formula: C29H49NO5
• Molecular Weight: 491.71 g/mol
• Exact Mass: 491.36
• IUPAC Name: [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate
• SMILES: CCCCC/C=C/C/C=C/C[C@@H](CC1OC(=O)C1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC
• InChI: InChI=1S/C29H49NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h13-14,16-17,22-27H,5-12,15,18-21H2,1-4H3,(H,30,31)/b14-13+,17-16+/t23?,24-,25?,26?,27-/m0/s1
• InChIKey: JRUFOFIHYXDKPU-FMPAGVTOSA-N
• XLogP: 6.43
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate?

The IUPAC name of [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate (CID 6438672) is [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate.

What is the SMILES notation for [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate?

The canonical SMILES for [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate is CCCCC/C=C/C/C=C/C[C@@H](CC1OC(=O)C1CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC.

What is the InChIKey of [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate?

The InChIKey is JRUFOFIHYXDKPU-FMPAGVTOSA-N. The full InChI is InChI=1S/C29H49NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h13-14,16-17,22-27H,5-12,15,18-21H2,1-4H3,(H,30,31)/b14-13+,17-16+/t23?,24-,25?,26?,27-/m0/s1.

What are the key properties of [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate?

[(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate has a molecular weight of 491.71 g/mol, XLogP of 6.43, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4E,7E)-1-(3-hexyl-4-oxooxetan-2-yl)trideca-4,7-dien-2-yl] (2S)-2-formamido-3-methylpentanoate is sourced from PubChem (CID 6438672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).