1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol

C58H90O8 — CID 155122482

IUPAC1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol
SMILESC/C=C/c1ccccc1OCC(COc1cccc(OCC(COc2ccccc2/C=C/C)OCC(O)CCCCCCCCCCCC)c1)OCC(O)CCCCCCCCCCCC
InChIInChI=1S/C58H90O8/c1-5-9-11-13-15-17-19-21-23-25-36-51(59)43-61-55(47-65-57-40-29-27-34-49(57)32-7-3)45-63-53-38-31-39-54(42-53)64-46-56(48-66-58-41-30-28-35-50(58)33-8-4)62-44-52(60)37-26-24-22-20-18-16-14-12-10-6-2/h7-8,27-35,38-42,51-52,55-56,59-60H,5-6,9-26,36-37,43-48H2,1-4H3/b32-7+,33-8+
InChIKeyINWMYHLYJZIJJT-QBNVOFEMSA-N
MW915.35 g/mol
LogP14.78
Rot. Bonds42

About 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol

1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol (PubChem CID 155122482) has the molecular formula C58H90O8 and a molecular weight of 915.35 g/mol. Its IUPAC name is 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol.

Molecular Properties

Compound Name1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol
PubChem CID155122482
Molecular FormulaC58H90O8
Molecular Weight915.35 g/mol
Exact Mass914.66
IUPAC Name1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol
SMILESC/C=C/c1ccccc1OCC(COc1cccc(OCC(COc2ccccc2/C=C/C)OCC(O)CCCCCCCCCCCC)c1)OCC(O)CCCCCCCCCCCC
InChIInChI=1S/C58H90O8/c1-5-9-11-13-15-17-19-21-23-25-36-51(59)43-61-55(47-65-57-40-29-27-34-49(57)32-7-3)45-63-53-38-31-39-54(42-53)64-46-56(48-66-58-41-30-28-35-50(58)33-8-4)62-44-52(60)37-26-24-22-20-18-16-14-12-10-6-2/h7-8,27-35,38-42,51-52,55-56,59-60H,5-6,9-26,36-37,43-48H2,1-4H3/b32-7+,33-8+
InChIKeyINWMYHLYJZIJJT-QBNVOFEMSA-N
XLogP14.78
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.35
LogP ≤ 514.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol?
The IUPAC name of 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol (CID 155122482) is 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol.
What is the SMILES notation for 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol?
The canonical SMILES for 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol is C/C=C/c1ccccc1OCC(COc1cccc(OCC(COc2ccccc2/C=C/C)OCC(O)CCCCCCCCCCCC)c1)OCC(O)CCCCCCCCCCCC.
What is the InChIKey of 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol?
The InChIKey is INWMYHLYJZIJJT-QBNVOFEMSA-N. The full InChI is InChI=1S/C58H90O8/c1-5-9-11-13-15-17-19-21-23-25-36-51(59)43-61-55(47-65-57-40-29-27-34-49(57)32-7-3)45-63-53-38-31-39-54(42-53)64-46-56(48-66-58-41-30-28-35-50(58)33-8-4)62-44-52(60)37-26-24-22-20-18-16-14-12-10-6-2/h7-8,27-35,38-42,51-52,55-56,59-60H,5-6,9-26,36-37,43-48H2,1-4H3/b32-7+,33-8+.
What are the key properties of 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol?
1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol has a molecular weight of 915.35 g/mol, XLogP of 14.78, 42 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[2-(2-hydroxytetradecoxy)-3-[2-[(E)-prop-1-enyl]phenoxy]propoxy]phenoxy]-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-yl]oxytetradecan-2-ol is sourced from PubChem (CID 155122482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).