3-hydroxynonane-4,5-dione

C9H16O3 — CID 89212568

IUPAC3-hydroxynonane-4,5-dione
SMILESCCCCC(=O)C(=O)C(O)CC
InChIInChI=1S/C9H16O3/c1-3-5-6-8(11)9(12)7(10)4-2/h7,10H,3-6H2,1-2H3
InChIKeyALLWRQMMUMCJQL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.09
Rot. Bonds6

About 3-hydroxynonane-4,5-dione

3-hydroxynonane-4,5-dione (PubChem CID 89212568) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 3-hydroxynonane-4,5-dione.

Molecular Properties

Compound Name3-hydroxynonane-4,5-dione
PubChem CID89212568
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name3-hydroxynonane-4,5-dione
SMILESCCCCC(=O)C(=O)C(O)CC
InChIInChI=1S/C9H16O3/c1-3-5-6-8(11)9(12)7(10)4-2/h7,10H,3-6H2,1-2H3
InChIKeyALLWRQMMUMCJQL-UHFFFAOYSA-N
XLogP1.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxyheptane-3,4-dione
CID 89212565
1,2-dihydroxynonane-3,4-dione
CID 56664339
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
6-hydroxypentadecane-7,8-dione
CID 57116193
3-ethyldecane-4,5-dione
CID 141348149
N-butyl-3-hydroxy-2-oxopentanamide
CID 89212552
(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid
CID 88685493
2-hydroxybutanoyl pentaneperoxoate
CID 141213946
3-oxoheptyl 2-hydroxybutanoate
CID 174877989
copper;2-oxohexanoic acid
CID 88811226
1,1-diphenylheptane-2,3-dione
CID 91366736
1,2-dihydroxytricosa-7,9-diene-3,4-dione
CID 123417150

Frequently Asked Questions

What is the IUPAC name of 3-hydroxynonane-4,5-dione?
The IUPAC name of 3-hydroxynonane-4,5-dione (CID 89212568) is 3-hydroxynonane-4,5-dione.
What is the SMILES notation for 3-hydroxynonane-4,5-dione?
The canonical SMILES for 3-hydroxynonane-4,5-dione is CCCCC(=O)C(=O)C(O)CC.
What is the InChIKey of 3-hydroxynonane-4,5-dione?
The InChIKey is ALLWRQMMUMCJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-5-6-8(11)9(12)7(10)4-2/h7,10H,3-6H2,1-2H3.
What are the key properties of 3-hydroxynonane-4,5-dione?
3-hydroxynonane-4,5-dione has a molecular weight of 172.22 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxynonane-4,5-dione is sourced from PubChem (CID 89212568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).