[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate

C34H62O6 — CID 157003044

About [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate

[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate (PubChem CID 157003044) has the molecular formula C34H62O6 and a molecular weight of 566.86 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
• PubChem CID: 157003044
• Molecular Formula: C34H62O6
• Molecular Weight: 566.86 g/mol
• Exact Mass: 566.45
• IUPAC Name: [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C34H62O6/c1-3-5-7-8-9-10-11-15-18-22-26-33(36)38-29-30(28-35)39-34(37)27-23-19-16-13-12-14-17-21-25-32-31(40-32)24-20-6-4-2/h17,21,30-32,35H,3-16,18-20,22-29H2,1-2H3/b21-17-/t30-,31?,32?/m0/s1
• InChIKey: BQZLOCDUBHNXPA-DGMOKMRHSA-N
• XLogP: 8.77
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate?

The IUPAC name of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate (CID 157003044) is [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate?

The canonical SMILES for [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate?

The InChIKey is BQZLOCDUBHNXPA-DGMOKMRHSA-N. The full InChI is InChI=1S/C34H62O6/c1-3-5-7-8-9-10-11-15-18-22-26-33(36)38-29-30(28-35)39-34(37)27-23-19-16-13-12-14-17-21-25-32-31(40-32)24-20-6-4-2/h17,21,30-32,35H,3-16,18-20,22-29H2,1-2H3/b21-17-/t30-,31?,32?/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate?

[(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate has a molecular weight of 566.86 g/mol, XLogP of 8.77, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-[(Z)-11-(3-pentyloxiran-2-yl)undec-9-enoyl]oxypropyl] tridecanoate is sourced from PubChem (CID 157003044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).