3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one

C13H24O5 — CID 177177449

IUPAC3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one
SMILESCCC(C)CC(O)COC1(C)COC(=O)C(O)C1
InChIInChI=1S/C13H24O5/c1-4-9(2)5-10(14)7-18-13(3)6-11(15)12(16)17-8-13/h9-11,14-15H,4-8H2,1-3H3
InChIKeyJBKWSONSLCTJLH-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.87
Rot. Bonds6

About 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one

3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one (PubChem CID 177177449) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one.

Molecular Properties

Compound Name3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one
PubChem CID177177449
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one
SMILESCCC(C)CC(O)COC1(C)COC(=O)C(O)C1
InChIInChI=1S/C13H24O5/c1-4-9(2)5-10(14)7-18-13(3)6-11(15)12(16)17-8-13/h9-11,14-15H,4-8H2,1-3H3
InChIKeyJBKWSONSLCTJLH-UHFFFAOYSA-N
XLogP0.87
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843
3-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]oxypropane-1,2-diol
CID 66601164
(2-oxooxolan-3-yl) 2,4-dimethylhexanoate
CID 123150141
3-methyl-3-(2-methylbutoxy)azetidine
CID 83065752
4-methyl-1-(2,2,3-trimethylcyclopent-3-en-1-yl)hexan-2-ol
CID 68811577
(3S,4R,5S)-4-hydroxy-5-(1-hydroxy-2-methylbutyl)-3,5-dimethyloxolan-2-one
CID 46832765
ethyl (5R)-3-hydroxy-5-methylheptanoate
CID 11679950
1-cyclopropyl-5-methylheptan-3-ol
CID 115810732
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
[2-hydroxy-3-(1-methyl-4-propan-2-ylcyclohexyl)oxypropyl] formate
CID 154200949
diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
CID 102129158

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one?
The IUPAC name of 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one (CID 177177449) is 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one.
What is the SMILES notation for 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one?
The canonical SMILES for 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one is CCC(C)CC(O)COC1(C)COC(=O)C(O)C1.
What is the InChIKey of 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one?
The InChIKey is JBKWSONSLCTJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-4-9(2)5-10(14)7-18-13(3)6-11(15)12(16)17-8-13/h9-11,14-15H,4-8H2,1-3H3.
What are the key properties of 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one?
3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one has a molecular weight of 260.33 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(2-hydroxy-4-methylhexoxy)-5-methyloxan-2-one is sourced from PubChem (CID 177177449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).