2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol

C7H16O5 — CID 13418080

IUPAC2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol
SMILESCOCOCC(CO)(CO)CO
InChIInChI=1S/C7H16O5/c1-11-6-12-5-7(2-8,3-9)4-10/h8-10H,2-6H2,1H3
InChIKeyKHWWPHKWVCLYNI-UHFFFAOYSA-N
MW180.20 g/mol
LogP-1.43
Rot. Bonds7

About 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol

2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol (PubChem CID 13418080) has the molecular formula C7H16O5 and a molecular weight of 180.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol
PubChem CID13418080
Molecular FormulaC7H16O5
Molecular Weight180.20 g/mol
Exact Mass180.10
IUPAC Name2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol
SMILESCOCOCC(CO)(CO)CO
InChIInChI=1S/C7H16O5/c1-11-6-12-5-7(2-8,3-9)4-10/h8-10H,2-6H2,1H3
InChIKeyKHWWPHKWVCLYNI-UHFFFAOYSA-N
XLogP-1.43
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxane-5,5-dimethanol
CID 80373
5-Methyl-1,3-dioxane-5-methanol
CID 14278
1,3-Propanediol, 2,2'-[methylenebis(oxymethylene)]bis[2-(hydroxymethyl)-
CID 12637931
2,2'-[Methylenebis(oxymethylene)]bis[2-ethyl-1,3-propanediol]
CID 14847864
2-Methyl-1,3-dioxane-5,5-dimethanol
CID 79739
3-(Methoxymethoxy)propanol
CID 19789718
2,2'-((Butane-1,1-diylbis(oxy))bis(methylene))bis(2-methylpropane-1,3-diol)
CID 162183284
2-((Hydroxymethoxy)methyl)-2-(hydroxymethyl)propane-1,3-diol
CID 3023264
2-(Hydroxymethyl)-2-(((5-(hydroxymethyl)-1,3-dioxan-5-yl)methoxy)methyl)propane-1,3-diol
CID 11971048
2-Ethyl-2-((methoxymethoxy)methyl)-1,3-propanediol
CID 15066032
4-Hydroxy-beta,beta,5,5-tetramethyl-1,3-dioxane-2-ethanol
CID 10856599
3,3-Dimethoxy-2,2-dimethylpropan-1-ol
CID 11008070

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol (CID 13418080) is 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol is COCOCC(CO)(CO)CO.
What is the InChIKey of 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol?
The InChIKey is KHWWPHKWVCLYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O5/c1-11-6-12-5-7(2-8,3-9)4-10/h8-10H,2-6H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol?
2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol has a molecular weight of 180.20 g/mol, XLogP of -1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol is sourced from PubChem (CID 13418080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).