(4S)-4-hydroxy-2,2-dimethylhexan-3-one

C8H16O2 — CID 170275468

IUPAC(4S)-4-hydroxy-2,2-dimethylhexan-3-one
SMILESCC[C@H](O)C(=O)C(C)(C)C
InChIInChI=1S/C8H16O2/c1-5-6(9)7(10)8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKeyHDMAPSJTZNTETO-LURJTMIESA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds2

About (4S)-4-hydroxy-2,2-dimethylhexan-3-one

(4S)-4-hydroxy-2,2-dimethylhexan-3-one (PubChem CID 170275468) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (4S)-4-hydroxy-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-2,2-dimethylhexan-3-one
PubChem CID170275468
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(4S)-4-hydroxy-2,2-dimethylhexan-3-one
SMILESCC[C@H](O)C(=O)C(C)(C)C
InChIInChI=1S/C8H16O2/c1-5-6(9)7(10)8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1
InChIKeyHDMAPSJTZNTETO-LURJTMIESA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-hydroxy-2,2-dimethylheptan-3-one
CID 103453766
(2R)-1,2-dihydroxy-4,4-dimethylpentan-3-one;methane
CID 160834732
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
CID 131857696
4-ethyl-5-hydroxy-2,2,5-trimethylhexan-3-one
CID 131848438
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
(4R)-4-(diethylamino)-2,2-dimethylhexan-3-one
CID 59668998
(2R)-2-hydroxybutanethioic S-acid
CID 87799319
3-hydroxypentan-2-one;zinc
CID 174642767
2,2,6-trimethyl-4-(2-methylpropyl)octane-3,5-dione
CID 19371370
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
2-hydroxybutanamide;hydrochloride
CID 87384831

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2,2-dimethylhexan-3-one?
The IUPAC name of (4S)-4-hydroxy-2,2-dimethylhexan-3-one (CID 170275468) is (4S)-4-hydroxy-2,2-dimethylhexan-3-one.
What is the SMILES notation for (4S)-4-hydroxy-2,2-dimethylhexan-3-one?
The canonical SMILES for (4S)-4-hydroxy-2,2-dimethylhexan-3-one is CC[C@H](O)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-hydroxy-2,2-dimethylhexan-3-one?
The InChIKey is HDMAPSJTZNTETO-LURJTMIESA-N. The full InChI is InChI=1S/C8H16O2/c1-5-6(9)7(10)8(2,3)4/h6,9H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of (4S)-4-hydroxy-2,2-dimethylhexan-3-one?
(4S)-4-hydroxy-2,2-dimethylhexan-3-one has a molecular weight of 144.21 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2,2-dimethylhexan-3-one is sourced from PubChem (CID 170275468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).