ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one

C7H12O5 — CID 145406015

IUPACethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCCO.Cc1oc(=O)oc1CO
InChIInChI=1S/C5H6O4.C2H6O/c1-3-4(2-6)9-5(7)8-3;1-2-3/h6H,2H2,1H3;3H,2H2,1H3
InChIKeyWPKDGILICIFCJU-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.03
Rot. Bonds1

About ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one

ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one (PubChem CID 145406015) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one.

Molecular Properties

Compound Nameethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
PubChem CID145406015
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Nameethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
SMILESCCO.Cc1oc(=O)oc1CO
InChIInChI=1S/C5H6O4.C2H6O/c1-3-4(2-6)9-5(7)8-3;1-2-3/h6H,2H2,1H3;3H,2H2,1H3
InChIKeyWPKDGILICIFCJU-UHFFFAOYSA-N
XLogP0.03
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?
The IUPAC name of ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one (CID 145406015) is ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one.
What is the SMILES notation for ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?
The canonical SMILES for ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one is CCO.Cc1oc(=O)oc1CO.
What is the InChIKey of ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?
The InChIKey is WPKDGILICIFCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C2H6O/c1-3-4(2-6)9-5(7)8-3;1-2-3/h6H,2H2,1H3;3H,2H2,1H3.
What are the key properties of ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one?
ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one has a molecular weight of 176.17 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 145406015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).