1,2-dihydroxyhenicosan-4-one

C21H42O3 — CID 11089165

IUPAC1,2-dihydroxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(O)CO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22/h21-22,24H,2-19H2,1H3
InChIKeyYWDWIDGRXAGHGY-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.56
Rot. Bonds19

About 1,2-dihydroxyhenicosan-4-one

1,2-dihydroxyhenicosan-4-one (PubChem CID 11089165) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 1,2-dihydroxyhenicosan-4-one.

Molecular Properties

Compound Name1,2-dihydroxyhenicosan-4-one
PubChem CID11089165
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name1,2-dihydroxyhenicosan-4-one
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(O)CO
InChIInChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22/h21-22,24H,2-19H2,1H3
InChIKeyYWDWIDGRXAGHGY-UHFFFAOYSA-N
XLogP5.56
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,2-dihydroxyhenicosan-4-one?
The IUPAC name of 1,2-dihydroxyhenicosan-4-one (CID 11089165) is 1,2-dihydroxyhenicosan-4-one.
What is the SMILES notation for 1,2-dihydroxyhenicosan-4-one?
The canonical SMILES for 1,2-dihydroxyhenicosan-4-one is CCCCCCCCCCCCCCCCCC(=O)CC(O)CO.
What is the InChIKey of 1,2-dihydroxyhenicosan-4-one?
The InChIKey is YWDWIDGRXAGHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22/h21-22,24H,2-19H2,1H3.
What are the key properties of 1,2-dihydroxyhenicosan-4-one?
1,2-dihydroxyhenicosan-4-one has a molecular weight of 342.56 g/mol, XLogP of 5.56, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyhenicosan-4-one is sourced from PubChem (CID 11089165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).