(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one

C10H20O2 — CID 10261564

IUPAC(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@H](C)CC
InChIInChI=1S/C10H20O2/c1-5-7(3)10(12)8(4)9(11)6-2/h7-8,10,12H,5-6H2,1-4H3/t7-,8-,10-/m1/s1
InChIKeyJDLBYTLZSONDPP-NQMVMOMDSA-N
MW172.27 g/mol
LogP2.01
Rot. Bonds5

About (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one

(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one (PubChem CID 10261564) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one.

Molecular Properties

Compound Name(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one
PubChem CID10261564
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one
SMILESCCC(=O)[C@@H](C)[C@H](O)[C@H](C)CC
InChIInChI=1S/C10H20O2/c1-5-7(3)10(12)8(4)9(11)6-2/h7-8,10,12H,5-6H2,1-4H3/t7-,8-,10-/m1/s1
InChIKeyJDLBYTLZSONDPP-NQMVMOMDSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one?
The IUPAC name of (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one (CID 10261564) is (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one.
What is the SMILES notation for (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one?
The canonical SMILES for (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one is CCC(=O)[C@@H](C)[C@H](O)[C@H](C)CC.
What is the InChIKey of (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one?
The InChIKey is JDLBYTLZSONDPP-NQMVMOMDSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-7(3)10(12)8(4)9(11)6-2/h7-8,10,12H,5-6H2,1-4H3/t7-,8-,10-/m1/s1.
What are the key properties of (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one?
(4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-5-hydroxy-4,6-dimethyloctan-3-one is sourced from PubChem (CID 10261564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).