3-hydroxy-3-methylnonane-2,4-dione

C10H18O3 — CID 12003251

IUPAC3-hydroxy-3-methylnonane-2,4-dione
SMILESCCCCCC(=O)C(C)(O)C(C)=O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h13H,4-7H2,1-3H3
InChIKeyLWAGDIOTWITDPB-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.48
Rot. Bonds6

About 3-hydroxy-3-methylnonane-2,4-dione

3-hydroxy-3-methylnonane-2,4-dione (PubChem CID 12003251) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-hydroxy-3-methylnonane-2,4-dione.

Molecular Properties

Compound Name3-hydroxy-3-methylnonane-2,4-dione
PubChem CID12003251
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name3-hydroxy-3-methylnonane-2,4-dione
SMILESCCCCCC(=O)C(C)(O)C(C)=O
InChIInChI=1S/C10H18O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h13H,4-7H2,1-3H3
InChIKeyLWAGDIOTWITDPB-UHFFFAOYSA-N
XLogP1.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methylnonane-2,4-dione?
The IUPAC name of 3-hydroxy-3-methylnonane-2,4-dione (CID 12003251) is 3-hydroxy-3-methylnonane-2,4-dione.
What is the SMILES notation for 3-hydroxy-3-methylnonane-2,4-dione?
The canonical SMILES for 3-hydroxy-3-methylnonane-2,4-dione is CCCCCC(=O)C(C)(O)C(C)=O.
What is the InChIKey of 3-hydroxy-3-methylnonane-2,4-dione?
The InChIKey is LWAGDIOTWITDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h13H,4-7H2,1-3H3.
What are the key properties of 3-hydroxy-3-methylnonane-2,4-dione?
3-hydroxy-3-methylnonane-2,4-dione has a molecular weight of 186.25 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methylnonane-2,4-dione is sourced from PubChem (CID 12003251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).