[(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate

C29H51NO4 — CID 125427498

About [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate

[(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate (PubChem CID 125427498) has the molecular formula C29H51NO4 and a molecular weight of 477.73 g/mol. Its IUPAC name is [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate.

Molecular Properties

• Compound Name: [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate
• PubChem CID: 125427498
• Molecular Formula: C29H51NO4
• Molecular Weight: 477.73 g/mol
• Exact Mass: 477.38
• IUPAC Name: [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate
• SMILES: CCCCC/C=C/C/C=C/C[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](NC)[C@@H](C)CC
• InChI: InChI=1S/C29H51NO4/c1-6-9-11-13-14-15-16-17-18-20-24(33-29(32)27(30-5)23(4)8-3)22-26-25(28(31)34-26)21-19-12-10-7-2/h14-15,17-18,23-27,30H,6-13,16,19-22H2,1-5H3/b15-14+,18-17+/t23-,24+,25+,26-,27-/m0/s1
• InChIKey: MNDDAZUTOZCWFG-ABFYFYCMSA-N
• XLogP: 6.91
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.73
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate?

The IUPAC name of [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate (CID 125427498) is [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate.

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

The canonical SMILES for [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate is CCCCC/C=C/C/C=C/C[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@@H](NC)[C@@H](C)CC.

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

The InChIKey is MNDDAZUTOZCWFG-ABFYFYCMSA-N. The full InChI is InChI=1S/C29H51NO4/c1-6-9-11-13-14-15-16-17-18-20-24(33-29(32)27(30-5)23(4)8-3)22-26-25(28(31)34-26)21-19-12-10-7-2/h14-15,17-18,23-27,30H,6-13,16,19-22H2,1-5H3/b15-14+,18-17+/t23-,24+,25+,26-,27-/m0/s1.

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

[(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate has a molecular weight of 477.73 g/mol, XLogP of 6.91, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4E,7E)-1-[(2S,3R)-3-hexyl-4-oxooxetan-2-yl]trideca-4,7-dien-2-yl] (2S,3S)-3-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 125427498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).