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

C8H16O2 — CID 10986363

IUPAC(4R,5S)-5-hydroxy-4-methylheptan-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyGEZUGFBWAPDBGZ-RQJHMYQMSA-N
MW144.21 g/mol
LogP1.37
Rot. Bonds4

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

(4R,5S)-5-hydroxy-4-methylheptan-3-one (PubChem CID 10986363) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-4-methylheptan-3-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-4-methylheptan-3-one
PubChem CID10986363
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(4R,5S)-5-hydroxy-4-methylheptan-3-one
SMILESCCC(=O)[C@H](C)[C@@H](O)CC
InChIInChI=1S/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m1/s1
InChIKeyGEZUGFBWAPDBGZ-RQJHMYQMSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

(4S,5R)-5-hydroxy-4-methyloctan-3-one
CID 12759357
4,5,6-trimethylheptan-3-one
CID 123222791
ethyl (2S,3S)-3-hydroxy-2-methylpentanoate
CID 11051949
(4R,5R)-5-hydroxy-2,2,4-trimethylheptan-3-one
CID 131857696
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266
carbonic acid;2-hydroxypentan-3-one
CID 174710122
4,5-dimethyloctan-3-one
CID 107895813
[(3S,4R)-4-methyl-5-oxoheptan-3-yl] propanoate
CID 11084857
4-hydroxyheptane-3,5-dione;uranium
CID 59435078
(2S,3R)-1,2-dihydroxy-3,6-dimethylheptan-4-one
CID 25018189
(2S,3R)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 10845219
3-hydroxy-N-methoxy-N,2-dimethylpentanamide
CID 85166766

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-hydroxy-4-methylheptan-3-one?
The IUPAC name of (4R,5S)-5-hydroxy-4-methylheptan-3-one (CID 10986363) is (4R,5S)-5-hydroxy-4-methylheptan-3-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-4-methylheptan-3-one?
The canonical SMILES for (4R,5S)-5-hydroxy-4-methylheptan-3-one is CCC(=O)[C@H](C)[C@@H](O)CC.
What is the InChIKey of (4R,5S)-5-hydroxy-4-methylheptan-3-one?
The InChIKey is GEZUGFBWAPDBGZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H16O2/c1-4-7(9)6(3)8(10)5-2/h6-7,9H,4-5H2,1-3H3/t6-,7+/m1/s1.
What are the key properties of (4R,5S)-5-hydroxy-4-methylheptan-3-one?
(4R,5S)-5-hydroxy-4-methylheptan-3-one has a molecular weight of 144.21 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-4-methylheptan-3-one is sourced from PubChem (CID 10986363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).