(2S)-1,2-dihydroxynonane-3,4-dione

C9H16O4 — CID 45267703

IUPAC(2S)-1,2-dihydroxynonane-3,4-dione
SMILESCCCCCC(=O)C(=O)[C@@H](O)CO
InChIInChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h8,10,12H,2-6H2,1H3/t8-/m0/s1
InChIKeyLEXQXYUWMJSICB-QMMMGPOBSA-N
MW188.22 g/mol
LogP0.06
Rot. Bonds7

About (2S)-1,2-dihydroxynonane-3,4-dione

(2S)-1,2-dihydroxynonane-3,4-dione (PubChem CID 45267703) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S)-1,2-dihydroxynonane-3,4-dione.

Molecular Properties

Compound Name(2S)-1,2-dihydroxynonane-3,4-dione
PubChem CID45267703
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2S)-1,2-dihydroxynonane-3,4-dione
SMILESCCCCCC(=O)C(=O)[C@@H](O)CO
InChIInChI=1S/C9H16O4/c1-2-3-4-5-7(11)9(13)8(12)6-10/h8,10,12H,2-6H2,1H3/t8-/m0/s1
InChIKeyLEXQXYUWMJSICB-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-1,2-dihydroxynonane-3,4-dione?
The IUPAC name of (2S)-1,2-dihydroxynonane-3,4-dione (CID 45267703) is (2S)-1,2-dihydroxynonane-3,4-dione.
What is the SMILES notation for (2S)-1,2-dihydroxynonane-3,4-dione?
The canonical SMILES for (2S)-1,2-dihydroxynonane-3,4-dione is CCCCCC(=O)C(=O)[C@@H](O)CO.
What is the InChIKey of (2S)-1,2-dihydroxynonane-3,4-dione?
The InChIKey is LEXQXYUWMJSICB-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of (2S)-1,2-dihydroxynonane-3,4-dione?
(2S)-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 (2S)-1,2-dihydroxynonane-3,4-dione is sourced from PubChem (CID 45267703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).