1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol

C50H82O6 — CID 122523102

About 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol

1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol (PubChem CID 122523102) has the molecular formula C50H82O6 and a molecular weight of 779.20 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol
• PubChem CID: 122523102
• Molecular Formula: C50H82O6
• Molecular Weight: 779.20 g/mol
• Exact Mass: 778.61
• IUPAC Name: 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol
• SMILES: CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COCCOCC(O)COc2cccc(CCCCCCCCC/C=C/CCCC)c2)c1
• InChI: InChI=1S/C50H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-45-33-29-35-49(39-45)55-43-47(51)41-53-37-38-54-42-48(52)44-56-50-36-30-34-46(40-50)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,29-30,33-36,39-40,47-48,51-52H,3-8,13-28,31-32,37-38,41-44H2,1-2H3/b11-9+,12-10+
• InChIKey: RWEMQIDQNUKGFT-WGDLNXRISA-N
• XLogP: 12.72
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.20
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol?

The IUPAC name of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol (CID 122523102) is 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol?

The canonical SMILES for 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol is CCCC/C=C/CCCCCCCCCc1cccc(OCC(O)COCCOCC(O)COc2cccc(CCCCCCCCC/C=C/CCCC)c2)c1.

What is the InChIKey of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol?

The InChIKey is RWEMQIDQNUKGFT-WGDLNXRISA-N. The full InChI is InChI=1S/C50H82O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-45-33-29-35-49(39-45)55-43-47(51)41-53-37-38-54-42-48(52)44-56-50-36-30-34-46(40-50)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,29-30,33-36,39-40,47-48,51-52H,3-8,13-28,31-32,37-38,41-44H2,1-2H3/b11-9+,12-10+.

What are the key properties of 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol?

1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol has a molecular weight of 779.20 g/mol, XLogP of 12.72, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 122523102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).