(E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol

C35H70O5 — CID 137348090

About (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol

(E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol (PubChem CID 137348090) has the molecular formula C35H70O5 and a molecular weight of 570.94 g/mol. Its IUPAC name is (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol.

Molecular Properties

• Compound Name: (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol
• PubChem CID: 137348090
• Molecular Formula: C35H70O5
• Molecular Weight: 570.94 g/mol
• Exact Mass: 570.52
• IUPAC Name: (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol
• SMILES: CCCCCCCC/C=C/CCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1
• InChIKey: YLBOKUFLARRKAJ-FAMWHJLKSA-N
• XLogP: 9.76
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.94
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol?

The IUPAC name of (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol (CID 137348090) is (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol.

What is the SMILES notation for (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol?

The canonical SMILES for (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol is CCCCCCCC/C=C/CCCCCC[C@@H](O)O[C@@H](CO)CO[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol?

The InChIKey is YLBOKUFLARRKAJ-FAMWHJLKSA-N. The full InChI is InChI=1S/C35H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(38)40-33(31-36)32-39-34(37)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,33-38H,3-16,19-32H2,1-2H3/b18-17+/t33-,34-,35-/m0/s1.

What are the key properties of (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol?

(E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol has a molecular weight of 570.94 g/mol, XLogP of 9.76, 33 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1S)-1-[(2S)-1-hydroxy-3-[(1S)-1-hydroxypentadecoxy]propan-2-yl]oxyheptadec-8-en-1-ol is sourced from PubChem (CID 137348090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).