[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

C35H60O6 — CID 157002713

About [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (PubChem CID 157002713) has the molecular formula C35H60O6 and a molecular weight of 576.86 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• PubChem CID: 157002713
• Molecular Formula: C35H60O6
• Molecular Weight: 576.86 g/mol
• Exact Mass: 576.44
• IUPAC Name: [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
• SMILES: CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C35H60O6/c1-3-5-7-8-9-12-17-20-24-28-35(38)40-31(29-36)30-39-34(37)27-23-19-16-14-11-10-13-15-18-22-26-33-32(41-33)25-21-6-4-2/h10,13-14,16,18,22,31-33,36H,3-9,11-12,15,17,19-21,23-30H2,1-2H3/b13-10-,16-14-,22-18-/t31-,32?,33?/m0/s1
• InChIKey: COVDWIDYDYXHMK-ZBYJBEDMSA-N
• XLogP: 8.71
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	8.71
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)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (CID 157002713) is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

What is the InChIKey of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

The InChIKey is COVDWIDYDYXHMK-ZBYJBEDMSA-N. The full InChI is InChI=1S/C35H60O6/c1-3-5-7-8-9-12-17-20-24-28-35(38)40-31(29-36)30-39-34(37)27-23-19-16-14-11-10-13-15-18-22-26-33-32(41-33)25-21-6-4-2/h10,13-14,16,18,22,31-33,36H,3-9,11-12,15,17,19-21,23-30H2,1-2H3/b13-10-,16-14-,22-18-/t31-,32?,33?/m0/s1.

What are the key properties of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate has a molecular weight of 576.86 g/mol, XLogP of 8.71, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] (5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is sourced from PubChem (CID 157002713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).