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

C13H28O4 — CID 21475593

IUPACdecan-2-one;propane-1,2,3-triol
SMILESCCCCCCCCC(C)=O.OCC(O)CO
InChIInChI=1S/C10H20O.C3H8O3/c1-3-4-5-6-7-8-9-10(2)11;4-1-3(6)2-5/h3-9H2,1-2H3;3-6H,1-2H2
InChIKeyIRXXJIZGYGLFMC-UHFFFAOYSA-N
MW248.36 g/mol
LogP1.66
Rot. Bonds9

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

decan-2-one;propane-1,2,3-triol (PubChem CID 21475593) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is decan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Namedecan-2-one;propane-1,2,3-triol
PubChem CID21475593
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Namedecan-2-one;propane-1,2,3-triol
SMILESCCCCCCCCC(C)=O.OCC(O)CO
InChIInChI=1S/C10H20O.C3H8O3/c1-3-4-5-6-7-8-9-10(2)11;4-1-3(6)2-5/h3-9H2,1-2H3;3-6H,1-2H2
InChIKeyIRXXJIZGYGLFMC-UHFFFAOYSA-N
XLogP1.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 51.66
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 decan-2-one;propane-1,2,3-triol?
The IUPAC name of decan-2-one;propane-1,2,3-triol (CID 21475593) is decan-2-one;propane-1,2,3-triol.
What is the SMILES notation for decan-2-one;propane-1,2,3-triol?
The canonical SMILES for decan-2-one;propane-1,2,3-triol is CCCCCCCCC(C)=O.OCC(O)CO.
What is the InChIKey of decan-2-one;propane-1,2,3-triol?
The InChIKey is IRXXJIZGYGLFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C3H8O3/c1-3-4-5-6-7-8-9-10(2)11;4-1-3(6)2-5/h3-9H2,1-2H3;3-6H,1-2H2.
What are the key properties of decan-2-one;propane-1,2,3-triol?
decan-2-one;propane-1,2,3-triol has a molecular weight of 248.36 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 21475593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).