(4S,5R)-5-hydroxy-4-methyloctan-3-one

C9H18O2 — CID 12759357

IUPAC(4S,5R)-5-hydroxy-4-methyloctan-3-one
SMILESCCC[C@@H](O)[C@H](C)C(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-9(11)7(3)8(10)5-2/h7,9,11H,4-6H2,1-3H3/t7-,9-/m1/s1
InChIKeyVGGIVUORZFCUNO-VXNVDRBHSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds5

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

(4S,5R)-5-hydroxy-4-methyloctan-3-one (PubChem CID 12759357) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-4-methyloctan-3-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-4-methyloctan-3-one
PubChem CID12759357
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name(4S,5R)-5-hydroxy-4-methyloctan-3-one
SMILESCCC[C@@H](O)[C@H](C)C(=O)CC
InChIInChI=1S/C9H18O2/c1-4-6-9(11)7(3)8(10)5-2/h7,9,11H,4-6H2,1-3H3/t7-,9-/m1/s1
InChIKeyVGGIVUORZFCUNO-VXNVDRBHSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5S)-5-hydroxy-4-methylheptan-3-one
CID 10986363
(3R,4S)-4-hydroxy-3-methylheptan-2-one
CID 13172578
4,5-dimethyloctan-3-one
CID 107895813
4,5,6-trimethylnonan-3-one
CID 142120901
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
(4R)-4-methylheptan-3-one
CID 12696684
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266
(4R)-4-propan-2-ylheptan-3-one
CID 95003187
2-methylpentane;2-methylpentan-3-one
CID 160798944
hexane-2,3-diol
CID 159913798
4,5,6-trimethylheptan-3-one
CID 123222791
octane-4,5-diol;hydrate
CID 141056272

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-4-methyloctan-3-one?
The IUPAC name of (4S,5R)-5-hydroxy-4-methyloctan-3-one (CID 12759357) is (4S,5R)-5-hydroxy-4-methyloctan-3-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-4-methyloctan-3-one?
The canonical SMILES for (4S,5R)-5-hydroxy-4-methyloctan-3-one is CCC[C@@H](O)[C@H](C)C(=O)CC.
What is the InChIKey of (4S,5R)-5-hydroxy-4-methyloctan-3-one?
The InChIKey is VGGIVUORZFCUNO-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H18O2/c1-4-6-9(11)7(3)8(10)5-2/h7,9,11H,4-6H2,1-3H3/t7-,9-/m1/s1.
What are the key properties of (4S,5R)-5-hydroxy-4-methyloctan-3-one?
(4S,5R)-5-hydroxy-4-methyloctan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-4-methyloctan-3-one is sourced from PubChem (CID 12759357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).