1,2-dihydroxyicosan-3-one

C20H40O3 — CID 22630092

IUPAC1,2-dihydroxyicosan-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)CO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21/h20-21,23H,2-18H2,1H3
InChIKeyXRCLFBHUBAPREA-UHFFFAOYSA-N
MW328.54 g/mol
LogP5.17
Rot. Bonds18

About 1,2-dihydroxyicosan-3-one

1,2-dihydroxyicosan-3-one (PubChem CID 22630092) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1,2-dihydroxyicosan-3-one.

Molecular Properties

Compound Name1,2-dihydroxyicosan-3-one
PubChem CID22630092
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Name1,2-dihydroxyicosan-3-one
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)CO
InChIInChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21/h20-21,23H,2-18H2,1H3
InChIKeyXRCLFBHUBAPREA-UHFFFAOYSA-N
XLogP5.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 55.17
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-dihydroxyicosan-3-one?
The IUPAC name of 1,2-dihydroxyicosan-3-one (CID 22630092) is 1,2-dihydroxyicosan-3-one.
What is the SMILES notation for 1,2-dihydroxyicosan-3-one?
The canonical SMILES for 1,2-dihydroxyicosan-3-one is CCCCCCCCCCCCCCCCCC(=O)C(O)CO.
What is the InChIKey of 1,2-dihydroxyicosan-3-one?
The InChIKey is XRCLFBHUBAPREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)20(23)18-21/h20-21,23H,2-18H2,1H3.
What are the key properties of 1,2-dihydroxyicosan-3-one?
1,2-dihydroxyicosan-3-one has a molecular weight of 328.54 g/mol, XLogP of 5.17, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxyicosan-3-one is sourced from PubChem (CID 22630092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).