(3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one

C8H16O2 — CID 13172581

IUPAC(3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one
SMILESCC(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C8H16O2/c1-5(2)8(10)6(3)7(4)9/h5-6,8,10H,1-4H3/t6-,8-/m0/s1
InChIKeyBNHMGUBZKOAJCU-XPUUQOCRSA-N
MW144.21 g/mol
LogP1.23
Rot. Bonds3

About (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one

(3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one (PubChem CID 13172581) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one
PubChem CID13172581
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one
SMILESCC(=O)[C@H](C)[C@@H](O)C(C)C
InChIInChI=1S/C8H16O2/c1-5(2)8(10)6(3)7(4)9/h5-6,8,10H,1-4H3/t6-,8-/m0/s1
InChIKeyBNHMGUBZKOAJCU-XPUUQOCRSA-N
XLogP1.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Hydroxymethyl)-2-heptanone
CID 5362561
2-Hydroxy-5-methylheptan-4-one
CID 89306439
4-Hydroxy-3-methyl-2-pentanone
CID 102438
Sitophilure
CID 155663
2-Ethyl-3-hydroxyhexanal
CID 10324
4-Hydroxy-6-methyl-2-heptanone
CID 11851026
4-Hydroxy-2,5-dimethylhexan-3-one
CID 229406
4-Hydroxy-5-methyl-2-hexanone
CID 256348
4-Hydroxy-3-propyl-2-hexanone
CID 537388
4-Hydroxy-6-methyl-2-heptanone, (4S)-
CID 11332539
4-Hydroxy-6-methyl-2-heptanone, (4R)-
CID 45085725
3-Ethyl-4-hydroxypentan-2-one
CID 72315661

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one?
The IUPAC name of (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one (CID 13172581) is (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one.
What is the SMILES notation for (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one?
The canonical SMILES for (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one is CC(=O)[C@H](C)[C@@H](O)C(C)C.
What is the InChIKey of (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one?
The InChIKey is BNHMGUBZKOAJCU-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H16O2/c1-5(2)8(10)6(3)7(4)9/h5-6,8,10H,1-4H3/t6-,8-/m0/s1.
What are the key properties of (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one?
(3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one has a molecular weight of 144.21 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-hydroxy-3,5-dimethylhexan-2-one is sourced from PubChem (CID 13172581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).