1,2-dihydroxynonane-3,4-dione

C9H16O4 — CID 56664339

IUPAC1,2-dihydroxynonane-3,4-dione
SMILESCCCCCC(=O)C(=O)C(O)CO
InChIInChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h8,10,12H,2-6H2,1H3
InChIKeyLEXQXYUWMJSICB-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.06
Rot. Bonds7

About 1,2-dihydroxynonane-3,4-dione

1,2-dihydroxynonane-3,4-dione (PubChem CID 56664339) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1,2-dihydroxynonane-3,4-dione.

Molecular Properties

Compound Name1,2-dihydroxynonane-3,4-dione
PubChem CID56664339
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1,2-dihydroxynonane-3,4-dione
SMILESCCCCCC(=O)C(=O)C(O)CO
InChIInChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h8,10,12H,2-6H2,1H3
InChIKeyLEXQXYUWMJSICB-UHFFFAOYSA-N
XLogP0.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.06
H-Bond Donors ≤ 52
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

(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
6-hydroxypentadecane-7,8-dione
CID 57116193
1,2-dihydroxytricosa-7,9-diene-3,4-dione
CID 123417150
3-hydroxynonane-4,5-dione
CID 89212568
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560
3-ethyldecane-4,5-dione
CID 141348149
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
tetrakis(hexanoic acid);bis(propane-1,2,3-triol)
CID 173047943

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxynonane-3,4-dione?
The IUPAC name of 1,2-dihydroxynonane-3,4-dione (CID 56664339) is 1,2-dihydroxynonane-3,4-dione.
What is the SMILES notation for 1,2-dihydroxynonane-3,4-dione?
The canonical SMILES for 1,2-dihydroxynonane-3,4-dione is CCCCCC(=O)C(=O)C(O)CO.
What is the InChIKey of 1,2-dihydroxynonane-3,4-dione?
The InChIKey is LEXQXYUWMJSICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h8,10,12H,2-6H2,1H3.
What are the key properties of 1,2-dihydroxynonane-3,4-dione?
1,2-dihydroxynonane-3,4-dione has a molecular weight of 188.22 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxynonane-3,4-dione is sourced from PubChem (CID 56664339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).