2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol

C23H40O3 — CID 53394295

IUPAC2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO
InChIInChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3
InChIKeyCUJUUWXZAQHCNC-UHFFFAOYSA-N
MW364.57 g/mol
LogP5.50
Rot. Bonds18

About 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol

2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol (PubChem CID 53394295) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol.

Molecular Properties

Compound Name2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol
PubChem CID53394295
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Name2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO
InChIInChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3
InChIKeyCUJUUWXZAQHCNC-UHFFFAOYSA-N
XLogP5.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol?
The IUPAC name of 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol (CID 53394295) is 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol.
What is the SMILES notation for 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol?
The canonical SMILES for 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol is CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO.
What is the InChIKey of 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol?
The InChIKey is CUJUUWXZAQHCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3.
What are the key properties of 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol?
2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol has a molecular weight of 364.57 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosa-5,8,11,14-tetraenoxypropane-1,3-diol is sourced from PubChem (CID 53394295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).