1,3-dihydroxy-4-octyltridecan-2-one

C21H42O3 — CID 87812521

IUPAC1,3-dihydroxy-4-octyltridecan-2-one
SMILESCCCCCCCCCC(CCCCCCCC)C(O)C(=O)CO
InChIInChI=1S/C21H42O3/c1-3-5-7-9-11-13-15-17-19(21(24)20(23)18-22)16-14-12-10-8-6-4-2/h19,21-22,24H,3-18H2,1-2H3
InChIKeyVYBQVGMCZXNYHX-UHFFFAOYSA-N
MW342.56 g/mol
LogP5.42
Rot. Bonds18

About 1,3-dihydroxy-4-octyltridecan-2-one

1,3-dihydroxy-4-octyltridecan-2-one (PubChem CID 87812521) has the molecular formula C21H42O3 and a molecular weight of 342.56 g/mol. Its IUPAC name is 1,3-dihydroxy-4-octyltridecan-2-one.

Molecular Properties

Compound Name1,3-dihydroxy-4-octyltridecan-2-one
PubChem CID87812521
Molecular FormulaC21H42O3
Molecular Weight342.56 g/mol
Exact Mass342.31
IUPAC Name1,3-dihydroxy-4-octyltridecan-2-one
SMILESCCCCCCCCCC(CCCCCCCC)C(O)C(=O)CO
InChIInChI=1S/C21H42O3/c1-3-5-7-9-11-13-15-17-19(21(24)20(23)18-22)16-14-12-10-8-6-4-2/h19,21-22,24H,3-18H2,1-2H3
InChIKeyVYBQVGMCZXNYHX-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 1,3-dihydroxy-4-octyltridecan-2-one?
The IUPAC name of 1,3-dihydroxy-4-octyltridecan-2-one (CID 87812521) is 1,3-dihydroxy-4-octyltridecan-2-one.
What is the SMILES notation for 1,3-dihydroxy-4-octyltridecan-2-one?
The canonical SMILES for 1,3-dihydroxy-4-octyltridecan-2-one is CCCCCCCCCC(CCCCCCCC)C(O)C(=O)CO.
What is the InChIKey of 1,3-dihydroxy-4-octyltridecan-2-one?
The InChIKey is VYBQVGMCZXNYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3/c1-3-5-7-9-11-13-15-17-19(21(24)20(23)18-22)16-14-12-10-8-6-4-2/h19,21-22,24H,3-18H2,1-2H3.
What are the key properties of 1,3-dihydroxy-4-octyltridecan-2-one?
1,3-dihydroxy-4-octyltridecan-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 1,3-dihydroxy-4-octyltridecan-2-one is sourced from PubChem (CID 87812521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).