(5S)-5-hydroxyhexan-2-one

C6H12O2 — CID 11491928

IUPAC(5S)-5-hydroxyhexan-2-one
SMILESCC(=O)CC[C@H](C)O
InChIInChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyZSDLLTJVENEIDW-YFKPBYRVSA-N
MW116.16 g/mol
LogP0.74
Rot. Bonds3

About (5S)-5-hydroxyhexan-2-one

(5S)-5-hydroxyhexan-2-one (PubChem CID 11491928) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is (5S)-5-hydroxyhexan-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxyhexan-2-one
PubChem CID11491928
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name(5S)-5-hydroxyhexan-2-one
SMILESCC(=O)CC[C@H](C)O
InChIInChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyZSDLLTJVENEIDW-YFKPBYRVSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,8-dihydroxynonan-5-one
CID 174799972
(5S,8S)-8-hydroxy-5-nitrononan-2-one
CID 155908639
acetic acid;hexane-2,5-diol
CID 71365730
3-(1-hydroxyethyl)heptane-2,6-dione
CID 175277175
acetic acid;(2R)-hexan-2-ol;hexan-2-one
CID 118050364
(6S)-6-hydroxyheptan-3-one
CID 163026982
4-hydroxy-N-[(E)-6-oxoheptan-2-ylideneamino]pentanamide
CID 146480225
6-hydroxy-5-methylnonan-2-one
CID 58027509
5-hydroxy-2-oxohexanal
CID 54288089
5-hydroxyoctan-2-one
CID 54022064
(5S)-5,6,7-trihydroxyheptan-2-one
CID 139447202
hexane-2,5-dione
CID 8035

Frequently Asked Questions

What is the IUPAC name of (5S)-5-hydroxyhexan-2-one?
The IUPAC name of (5S)-5-hydroxyhexan-2-one (CID 11491928) is (5S)-5-hydroxyhexan-2-one.
What is the SMILES notation for (5S)-5-hydroxyhexan-2-one?
The canonical SMILES for (5S)-5-hydroxyhexan-2-one is CC(=O)CC[C@H](C)O.
What is the InChIKey of (5S)-5-hydroxyhexan-2-one?
The InChIKey is ZSDLLTJVENEIDW-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of (5S)-5-hydroxyhexan-2-one?
(5S)-5-hydroxyhexan-2-one has a molecular weight of 116.16 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxyhexan-2-one is sourced from PubChem (CID 11491928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).