3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane

C11H24O5 — CID 164585428

IUPAC3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane
SMILESCC.CCCCC1OC(CO)C(O)OC1O
InChIInChI=1S/C9H18O5.C2H6/c1-2-3-4-6-8(11)14-9(12)7(5-10)13-6;1-2/h6-12H,2-5H2,1H3;1-2H3
InChIKeyNQOSTSVMQOFARI-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.62
Rot. Bonds4

About 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane

3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane (PubChem CID 164585428) has the molecular formula C11H24O5 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane.

Molecular Properties

Compound Name3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane
PubChem CID164585428
Molecular FormulaC11H24O5
Molecular Weight236.31 g/mol
Exact Mass236.16
IUPAC Name3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane
SMILESCC.CCCCC1OC(CO)C(O)OC1O
InChIInChI=1S/C9H18O5.C2H6/c1-2-3-4-6-8(11)14-9(12)7(5-10)13-6;1-2/h6-12H,2-5H2,1H3;1-2H3
InChIKeyNQOSTSVMQOFARI-UHFFFAOYSA-N
XLogP0.62
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
3-butyloxiran-2-ol;2-methyloxirane
CID 18471520
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,5S)-6-(hydroxymethyl)-1,4-dioxane-2,3,5-triol
CID 129307305
(2R,3S)-2-butyl-3-propyloxirane
CID 13394975
[(2S,3R)-3-[(2R,3S)-3-pentyloxiran-2-yl]oxiran-2-yl]methanol
CID 11052349
2-butyl-3-undecyloxirane
CID 88518775
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane?
The IUPAC name of 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane (CID 164585428) is 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane.
What is the SMILES notation for 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane?
The canonical SMILES for 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane is CC.CCCCC1OC(CO)C(O)OC1O.
What is the InChIKey of 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane?
The InChIKey is NQOSTSVMQOFARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5.C2H6/c1-2-3-4-6-8(11)14-9(12)7(5-10)13-6;1-2/h6-12H,2-5H2,1H3;1-2H3.
What are the key properties of 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane?
3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane has a molecular weight of 236.31 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(hydroxymethyl)-1,4-dioxane-2,6-diol;ethane is sourced from PubChem (CID 164585428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).