(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one

C9H18O3 — CID 161166707

IUPAC(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
SMILESCC(C)C[C@@](C)(CO)C(=O)CO
InChIInChI=1S/C9H18O3/c1-7(2)4-9(3,6-11)8(12)5-10/h7,10-11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyDUCXFDLUWMABHC-VIFPVBQESA-N
MW174.24 g/mol
LogP0.59
Rot. Bonds5

About (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one

(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one (PubChem CID 161166707) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
PubChem CID161166707
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one
SMILESCC(C)C[C@@](C)(CO)C(=O)CO
InChIInChI=1S/C9H18O3/c1-7(2)4-9(3,6-11)8(12)5-10/h7,10-11H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyDUCXFDLUWMABHC-VIFPVBQESA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
CID 130306251
1,3,4-trihydroxy-3-methylbutan-2-one
CID 14120419
ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
CID 24749868
3,3,5-trimethylhexan-2-one
CID 2776079
2-(aminooxymethyl)-2,4-dimethylpentanoic acid
CID 105436137
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate
CID 144582731
(4S)-4-amino-4,6-dimethylheptan-3-one
CID 138509881
acetic acid;2,2,4-trimethylpentane;hydrate
CID 159555520
cobalt;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 174867740
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;silver
CID 87183667

Frequently Asked Questions

What is the IUPAC name of (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one?
The IUPAC name of (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one (CID 161166707) is (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one.
What is the SMILES notation for (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one?
The canonical SMILES for (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one is CC(C)C[C@@](C)(CO)C(=O)CO.
What is the InChIKey of (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one?
The InChIKey is DUCXFDLUWMABHC-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18O3/c1-7(2)4-9(3,6-11)8(12)5-10/h7,10-11H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one?
(3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one has a molecular weight of 174.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-hydroxy-3-(hydroxymethyl)-3,5-dimethylhexan-2-one is sourced from PubChem (CID 161166707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).