2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol

C7H12O5 — CID 141030279

IUPAC2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol
SMILESCOC(O)CC1=COC(CO)O1
InChIInChI=1S/C7H12O5/c1-10-6(9)2-5-4-11-7(3-8)12-5/h4,6-9H,2-3H2,1H3
InChIKeyPJMOJIWXHDJNRH-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.45
Rot. Bonds4

About 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol

2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol (PubChem CID 141030279) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol
PubChem CID141030279
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol
SMILESCOC(O)CC1=COC(CO)O1
InChIInChI=1S/C7H12O5/c1-10-6(9)2-5-4-11-7(3-8)12-5/h4,6-9H,2-3H2,1H3
InChIKeyPJMOJIWXHDJNRH-UHFFFAOYSA-N
XLogP-0.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Methoxy-2,3-dihydrofuran-2,3-diol
CID 19689111
1-(1,3-Dioxol-4-yl)ethane-1,2-diol
CID 57270061
(2Z)-2-(hydroxymethylidene)-5-methoxyoxolane-3,4-diol
CID 66828696
1-(2,2-Dimethyl-1,3-dioxol-4-yl)ethane-1,2-diol
CID 141027157
2-(2,2-Dimethyl-1,3-dioxol-4-yl)ethanol
CID 141144505
3,4-Dimethoxy-2,3-dihydrofuran-2-ol
CID 141430592
(5Z)-5-(hydroxymethylidene)oxolane-2,3-diol
CID 173761743
(4-Methyl-1,3-dioxol-2-yl)methanol
CID 175899095

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol?
The IUPAC name of 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol (CID 141030279) is 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol.
What is the SMILES notation for 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol?
The canonical SMILES for 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol is COC(O)CC1=COC(CO)O1.
What is the InChIKey of 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol?
The InChIKey is PJMOJIWXHDJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-10-6(9)2-5-4-11-7(3-8)12-5/h4,6-9H,2-3H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol?
2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol has a molecular weight of 176.17 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)-1,3-dioxol-4-yl]-1-methoxyethanol is sourced from PubChem (CID 141030279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).