4-hydroxy-5-octylcyclopentane-1,2,3-trione

C13H20O4 — CID 90985729

IUPAC4-hydroxy-5-octylcyclopentane-1,2,3-trione
SMILESCCCCCCCCC1C(=O)C(=O)C(=O)C1O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h9-10,14H,2-8H2,1H3
InChIKeyQXNGJTKQHUZQLC-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.43
Rot. Bonds7

About 4-hydroxy-5-octylcyclopentane-1,2,3-trione

4-hydroxy-5-octylcyclopentane-1,2,3-trione (PubChem CID 90985729) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-hydroxy-5-octylcyclopentane-1,2,3-trione.

Molecular Properties

Compound Name4-hydroxy-5-octylcyclopentane-1,2,3-trione
PubChem CID90985729
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-hydroxy-5-octylcyclopentane-1,2,3-trione
SMILESCCCCCCCCC1C(=O)C(=O)C(=O)C1O
InChIInChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h9-10,14H,2-8H2,1H3
InChIKeyQXNGJTKQHUZQLC-UHFFFAOYSA-N
XLogP1.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4,5-dipropylcyclopentane-1,2,3-trione
CID 89372645
(3S,4R,5R)-4-hydroxy-5-methyl-3-tetradecyloxolan-2-one
CID 11077856
3,4-dihydroxy-5-tricosyloxolan-2-one
CID 78384597
4-hydroxy-3-pentylpyrrolidin-2-one
CID 67824798
(3S,4S)-3-pentyl-4-propyloxetan-2-one
CID 86576801
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
4-hexyl-5-methylcyclopentane-1,3-dione
CID 54288765
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
2,5-di(docosyl)-7-oxabicyclo[4.1.0]hept-3-ene-3,4-dicarboxylic acid
CID 88754204
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
(3R,4R)-3,4-dihydroxy-1-octylpyrrolidine-2,5-dione
CID 14669715

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-octylcyclopentane-1,2,3-trione?
The IUPAC name of 4-hydroxy-5-octylcyclopentane-1,2,3-trione (CID 90985729) is 4-hydroxy-5-octylcyclopentane-1,2,3-trione.
What is the SMILES notation for 4-hydroxy-5-octylcyclopentane-1,2,3-trione?
The canonical SMILES for 4-hydroxy-5-octylcyclopentane-1,2,3-trione is CCCCCCCCC1C(=O)C(=O)C(=O)C1O.
What is the InChIKey of 4-hydroxy-5-octylcyclopentane-1,2,3-trione?
The InChIKey is QXNGJTKQHUZQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-3-4-5-6-7-8-9-10(14)12(16)13(17)11(9)15/h9-10,14H,2-8H2,1H3.
What are the key properties of 4-hydroxy-5-octylcyclopentane-1,2,3-trione?
4-hydroxy-5-octylcyclopentane-1,2,3-trione has a molecular weight of 240.30 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-octylcyclopentane-1,2,3-trione is sourced from PubChem (CID 90985729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).