2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one

C9H18O3 — CID 103446267

IUPAC2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one
SMILESCOCCC(C)C(=O)C(C)(C)O
InChIInChI=1S/C9H18O3/c1-7(5-6-12-4)8(10)9(2,3)11/h7,11H,5-6H2,1-4H3
InChIKeyIWJCVFGFAHTMHJ-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.00
Rot. Bonds5

About 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one

2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one (PubChem CID 103446267) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one.

Molecular Properties

Compound Name2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one
PubChem CID103446267
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one
SMILESCOCCC(C)C(=O)C(C)(C)O
InChIInChI=1S/C9H18O3/c1-7(5-6-12-4)8(10)9(2,3)11/h7,11H,5-6H2,1-4H3
InChIKeyIWJCVFGFAHTMHJ-UHFFFAOYSA-N
XLogP1.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one?
The IUPAC name of 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one (CID 103446267) is 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one.
What is the SMILES notation for 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one?
The canonical SMILES for 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one is COCCC(C)C(=O)C(C)(C)O.
What is the InChIKey of 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one?
The InChIKey is IWJCVFGFAHTMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-7(5-6-12-4)8(10)9(2,3)11/h7,11H,5-6H2,1-4H3.
What are the key properties of 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one?
2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one has a molecular weight of 174.24 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methoxy-2,4-dimethylhexan-3-one is sourced from PubChem (CID 103446267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).