8-hydroxyhenicosan-6-one

C21H42O2 — CID 131751836

IUPAC8-hydroxyhenicosan-6-one
SMILESCCCCCCCCCCCCCC(O)CC(=O)CCCCC
InChIInChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h21,23H,3-19H2,1-2H3
InChIKeyDGNKBERWNULYNK-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.59
Rot. Bonds18

About 8-hydroxyhenicosan-6-one

8-hydroxyhenicosan-6-one (PubChem CID 131751836) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 8-hydroxyhenicosan-6-one.

Molecular Properties

Compound Name8-hydroxyhenicosan-6-one
PubChem CID131751836
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name8-hydroxyhenicosan-6-one
SMILESCCCCCCCCCCCCCC(O)CC(=O)CCCCC
InChIInChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h21,23H,3-19H2,1-2H3
InChIKeyDGNKBERWNULYNK-UHFFFAOYSA-N
XLogP6.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 8-hydroxyhenicosan-6-one?
The IUPAC name of 8-hydroxyhenicosan-6-one (CID 131751836) is 8-hydroxyhenicosan-6-one.
What is the SMILES notation for 8-hydroxyhenicosan-6-one?
The canonical SMILES for 8-hydroxyhenicosan-6-one is CCCCCCCCCCCCCC(O)CC(=O)CCCCC.
What is the InChIKey of 8-hydroxyhenicosan-6-one?
The InChIKey is DGNKBERWNULYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h21,23H,3-19H2,1-2H3.
What are the key properties of 8-hydroxyhenicosan-6-one?
8-hydroxyhenicosan-6-one has a molecular weight of 326.57 g/mol, XLogP of 6.59, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxyhenicosan-6-one is sourced from PubChem (CID 131751836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).