icosan-2-one;propane-1,2,3-triol

C23H48O4 — CID 87594620

IUPACicosan-2-one;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(C)=O.OCC(O)CO
InChIInChI=1S/C20H40O.C3H8O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21;4-1-3(6)2-5/h3-19H2,1-2H3;3-6H,1-2H2
InChIKeyYXKIJLJMUJEXSB-UHFFFAOYSA-N
MW388.63 g/mol
LogP5.56
Rot. Bonds19

About icosan-2-one;propane-1,2,3-triol

icosan-2-one;propane-1,2,3-triol (PubChem CID 87594620) has the molecular formula C23H48O4 and a molecular weight of 388.63 g/mol. Its IUPAC name is icosan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Nameicosan-2-one;propane-1,2,3-triol
PubChem CID87594620
Molecular FormulaC23H48O4
Molecular Weight388.63 g/mol
Exact Mass388.36
IUPAC Nameicosan-2-one;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCCCCCCC(C)=O.OCC(O)CO
InChIInChI=1S/C20H40O.C3H8O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21;4-1-3(6)2-5/h3-19H2,1-2H3;3-6H,1-2H2
InChIKeyYXKIJLJMUJEXSB-UHFFFAOYSA-N
XLogP5.56
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.63
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of icosan-2-one;propane-1,2,3-triol?
The IUPAC name of icosan-2-one;propane-1,2,3-triol (CID 87594620) is icosan-2-one;propane-1,2,3-triol.
What is the SMILES notation for icosan-2-one;propane-1,2,3-triol?
The canonical SMILES for icosan-2-one;propane-1,2,3-triol is CCCCCCCCCCCCCCCCCCC(C)=O.OCC(O)CO.
What is the InChIKey of icosan-2-one;propane-1,2,3-triol?
The InChIKey is YXKIJLJMUJEXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O.C3H8O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21;4-1-3(6)2-5/h3-19H2,1-2H3;3-6H,1-2H2.
What are the key properties of icosan-2-one;propane-1,2,3-triol?
icosan-2-one;propane-1,2,3-triol has a molecular weight of 388.63 g/mol, XLogP of 5.56, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 87594620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).