5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol

C11H24O5 — CID 88739226

IUPAC5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol
SMILESCC(O)COC(C)C(O)C(O)C(C)(C)CO
InChIInChI=1S/C11H24O5/c1-7(13)5-16-8(2)9(14)10(15)11(3,4)6-12/h7-10,12-15H,5-6H2,1-4H3
InChIKeyRJRMXKOIQBIUBE-UHFFFAOYSA-N
MW236.31 g/mol
LogP-0.49
Rot. Bonds7

About 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol

5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol (PubChem CID 88739226) has the molecular formula C11H24O5 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol.

Molecular Properties

Compound Name5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol
PubChem CID88739226
Molecular FormulaC11H24O5
Molecular Weight236.31 g/mol
Exact Mass236.16
IUPAC Name5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol
SMILESCC(O)COC(C)C(O)C(O)C(C)(C)CO
InChIInChI=1S/C11H24O5/c1-7(13)5-16-8(2)9(14)10(15)11(3,4)6-12/h7-10,12-15H,5-6H2,1-4H3
InChIKeyRJRMXKOIQBIUBE-UHFFFAOYSA-N
XLogP-0.49
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;2,2,4-trimethylpentane-1,3-diol
CID 158532131
7-(2-hydroxypropoxy)-2,2,4-trimethyloctane-1,3,8-triol
CID 19598171
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
1-(2-hydroxypropoxy)propane-1,2,3-triol
CID 88703009
1-(2-hydroxypropoxy)ethane-1,2-diol
CID 54202578
2-(2-hydroxypropoxy)hexan-3-ol
CID 22507183
2-[2-(2-hydroxyethoxy)ethoxy]-4-(2-hydroxypropoxy)pentane-1,3-diol
CID 88771519
bis((3S)-2-fluoro-2,3,4,4-tetramethylpentane);bis((3R)-2-fluoro-2,3,4,4-tetramethylpentane);methane;(2R)-1-[(2S,3S)-3,4,4-trimethylpentan-2-yl]oxypropan-2-ol;(2R)-1-[(2R,3R)-3,4,4-trimethylpentan-2-yl]oxypropan-2-ol;(2S)-1-[(2S,3S)-3,4,4-trimethylpentan-2-yl]oxypropan-2-ol;(2S)-1-[(2R,3R)-3,4,4-trimethylpentan-2-yl]oxypropan-2-ol
CID 159750268
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
(3S,4S)-4-hydroperoxy-2,2,5-trimethylhex-5-ene-1,3-diol
CID 102388386
2,2-dimethylbutane-1,3-diol;methane
CID 158054850

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol?
The IUPAC name of 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol (CID 88739226) is 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol.
What is the SMILES notation for 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol?
The canonical SMILES for 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol is CC(O)COC(C)C(O)C(O)C(C)(C)CO.
What is the InChIKey of 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol?
The InChIKey is RJRMXKOIQBIUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O5/c1-7(13)5-16-8(2)9(14)10(15)11(3,4)6-12/h7-10,12-15H,5-6H2,1-4H3.
What are the key properties of 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol?
5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol has a molecular weight of 236.31 g/mol, XLogP of -0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropoxy)-2,2-dimethylhexane-1,3,4-triol is sourced from PubChem (CID 88739226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).