2-methoxyhexane-1,4,5-triol

C7H16O4 — CID 145388583

IUPAC2-methoxyhexane-1,4,5-triol
SMILESCOC(CO)CC(O)C(C)O
InChIInChI=1S/C7H16O4/c1-5(9)7(10)3-6(4-8)11-2/h5-10H,3-4H2,1-2H3
InChIKeySPYNTTBKCSYQQU-UHFFFAOYSA-N
MW164.20 g/mol
LogP-0.87
Rot. Bonds5

About 2-methoxyhexane-1,4,5-triol

2-methoxyhexane-1,4,5-triol (PubChem CID 145388583) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-methoxyhexane-1,4,5-triol.

Molecular Properties

Compound Name2-methoxyhexane-1,4,5-triol
PubChem CID145388583
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name2-methoxyhexane-1,4,5-triol
SMILESCOC(CO)CC(O)C(C)O
InChIInChI=1S/C7H16O4/c1-5(9)7(10)3-6(4-8)11-2/h5-10H,3-4H2,1-2H3
InChIKeySPYNTTBKCSYQQU-UHFFFAOYSA-N
XLogP-0.87
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
CID 10845422
(2R,3R,5S)-3,5-dimethoxy-2-methylhexane-1,6-diol
CID 10559649
(2R,3R)-butane-1,2,3-triol
CID 6398419
[(2S,4S)-5-hydroxy-4-methoxypentan-2-yl]carbamic acid
CID 118469879
ethane;2-methoxybutan-1-ol
CID 174440725
4-methoxyhexane-1,2,5-triol
CID 18427201
3-chloro-2-methoxypropan-1-ol;ethane
CID 153379962
(2S)-2-methoxy-3-(methylamino)propan-1-ol
CID 176680341
5-(2-ethoxypropoxy)-2-(2-methoxypropoxy)hexane-1,4-diol
CID 57297918
methoxymethane;propane-1,2-diol
CID 23435252
acetic acid;2-methylheptane-1,3,5,6-tetrol
CID 57373349
2,3,4-trimethoxyhexane-1,5-diol
CID 71440340

Frequently Asked Questions

What is the IUPAC name of 2-methoxyhexane-1,4,5-triol?
The IUPAC name of 2-methoxyhexane-1,4,5-triol (CID 145388583) is 2-methoxyhexane-1,4,5-triol.
What is the SMILES notation for 2-methoxyhexane-1,4,5-triol?
The canonical SMILES for 2-methoxyhexane-1,4,5-triol is COC(CO)CC(O)C(C)O.
What is the InChIKey of 2-methoxyhexane-1,4,5-triol?
The InChIKey is SPYNTTBKCSYQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-5(9)7(10)3-6(4-8)11-2/h5-10H,3-4H2,1-2H3.
What are the key properties of 2-methoxyhexane-1,4,5-triol?
2-methoxyhexane-1,4,5-triol has a molecular weight of 164.20 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyhexane-1,4,5-triol is sourced from PubChem (CID 145388583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).