4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol

C13H28O6 — CID 20709946

IUPAC4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol
SMILESCOCCC(CO)C(COCCO)OCC(C)CO
InChIInChI=1S/C13H28O6/c1-11(7-15)9-19-13(10-18-6-4-14)12(8-16)3-5-17-2/h11-16H,3-10H2,1-2H3
InChIKeyJQMXVJVJUJENAS-UHFFFAOYSA-N
MW280.36 g/mol
LogP-0.35
Rot. Bonds13

About 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol

4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol (PubChem CID 20709946) has the molecular formula C13H28O6 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol.

Molecular Properties

Compound Name4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol
PubChem CID20709946
Molecular FormulaC13H28O6
Molecular Weight280.36 g/mol
Exact Mass280.19
IUPAC Name4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol
SMILESCOCCC(CO)C(COCCO)OCC(C)CO
InChIInChI=1S/C13H28O6/c1-11(7-15)9-19-13(10-18-6-4-14)12(8-16)3-5-17-2/h11-16H,3-10H2,1-2H3
InChIKeyJQMXVJVJUJENAS-UHFFFAOYSA-N
XLogP-0.35
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-3-methylpentane-1,2,4,5-tetrol
CID 44237323
2-Methoxy-2-(oxan-4-yl)ethan-1-ol
CID 118196325
2-Ethoxy-2-(oxolan-3-yl)ethan-1-ol
CID 165650880
2-Ethoxy-2-(oxan-4-yl)ethan-1-ol
CID 165765006
2,3,4-Tri-o-methyl-l-arabinitol
CID 91281717
3-[2-(5-Ethoxypentan-2-yloxy)ethoxy]-2-methylpropan-1-ol
CID 91948
(4R)-5-butoxy-2-fluoro-4-methoxypentane-1,3-diol
CID 88559786
(4R)-5-butoxy-2-fluoropentane-1,3,4-triol
CID 90346826
5-[2-Fluoro-2-(hydroxymethyl)-4-methylpentoxy]-4-methylpentane-1,2-diol
CID 155277799
(2R,3S,4S)-5-(2-hydroxyethoxy)pentane-1,2,3,4-tetrol
CID 91491767
2,3,4-tri-O-methyl-xylitol
CID 101374733
2,3,5-tri-O-methyl arabinitol
CID 129671358

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol?
The IUPAC name of 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol (CID 20709946) is 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol.
What is the SMILES notation for 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol?
The canonical SMILES for 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol is COCCC(CO)C(COCCO)OCC(C)CO.
What is the InChIKey of 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol?
The InChIKey is JQMXVJVJUJENAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6/c1-11(7-15)9-19-13(10-18-6-4-14)12(8-16)3-5-17-2/h11-16H,3-10H2,1-2H3.
What are the key properties of 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol?
4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol has a molecular weight of 280.36 g/mol, XLogP of -0.35, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethoxy)-3-(3-hydroxy-2-methylpropoxy)-2-(2-methoxyethyl)butan-1-ol is sourced from PubChem (CID 20709946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).