4-ethyl-1,3-dihydroxynonadecan-2-one

C21H42O3 — CID 123859407

IUPAC4-ethyl-1,3-dihydroxynonadecan-2-one
SMILESCCCCCCCCCCCCCCCC(CC)C(O)C(=O)CO
InChIInChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4-2)21(24)20(23)18-22/h19,21-22,24H,3-18H2,1-2H3
InChIKeyWFKRXCKZPRUTLH-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.42
Rot. Bonds18

About 4-ethyl-1,3-dihydroxynonadecan-2-one

4-ethyl-1,3-dihydroxynonadecan-2-one (PubChem CID 123859407) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 4-ethyl-1,3-dihydroxynonadecan-2-one.

Molecular Properties

Compound Name4-ethyl-1,3-dihydroxynonadecan-2-one
PubChem CID123859407
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name4-ethyl-1,3-dihydroxynonadecan-2-one
SMILESCCCCCCCCCCCCCCCC(CC)C(O)C(=O)CO
InChIInChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4-2)21(24)20(23)18-22/h19,21-22,24H,3-18H2,1-2H3
InChIKeyWFKRXCKZPRUTLH-UHFFFAOYSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.56
LogP ≤ 55.42
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 4-ethyl-1,3-dihydroxynonadecan-2-one?
The IUPAC name of 4-ethyl-1,3-dihydroxynonadecan-2-one (CID 123859407) is 4-ethyl-1,3-dihydroxynonadecan-2-one.
What is the SMILES notation for 4-ethyl-1,3-dihydroxynonadecan-2-one?
The canonical SMILES for 4-ethyl-1,3-dihydroxynonadecan-2-one is CCCCCCCCCCCCCCCC(CC)C(O)C(=O)CO.
What is the InChIKey of 4-ethyl-1,3-dihydroxynonadecan-2-one?
The InChIKey is WFKRXCKZPRUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(4-2)21(24)20(23)18-22/h19,21-22,24H,3-18H2,1-2H3.
What are the key properties of 4-ethyl-1,3-dihydroxynonadecan-2-one?
4-ethyl-1,3-dihydroxynonadecan-2-one has a molecular weight of 342.56 g/mol, XLogP of 5.42, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dihydroxynonadecan-2-one is sourced from PubChem (CID 123859407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).