ethane-1,1,1-triol;methoxymethanediol

C4H12O6 — CID 158946660

IUPACethane-1,1,1-triol;methoxymethanediol
SMILESCC(O)(O)O.COC(O)O
InChIInChI=1S/2C2H6O3/c1-5-2(3)4;1-2(3,4)5/h2-4H,1H3;3-5H,1H3
InChIKeyJKXFPXDNLZEAMO-UHFFFAOYSA-N
MW156.13 g/mol
LogP-2.46
Rot. Bonds1

About ethane-1,1,1-triol;methoxymethanediol

ethane-1,1,1-triol;methoxymethanediol (PubChem CID 158946660) has the molecular formula C4H12O6 and a molecular weight of 156.13 g/mol. Its IUPAC name is ethane-1,1,1-triol;methoxymethanediol.

Molecular Properties

Compound Nameethane-1,1,1-triol;methoxymethanediol
PubChem CID158946660
Molecular FormulaC4H12O6
Molecular Weight156.13 g/mol
Exact Mass156.06
IUPAC Nameethane-1,1,1-triol;methoxymethanediol
SMILESCC(O)(O)O.COC(O)O
InChIInChI=1S/2C2H6O3/c1-5-2(3)4;1-2(3,4)5/h2-4H,1H3;3-5H,1H3
InChIKeyJKXFPXDNLZEAMO-UHFFFAOYSA-N
XLogP-2.46
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.13
LogP ≤ 5-2.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,1,1-triol;methoxymethanediol?
The IUPAC name of ethane-1,1,1-triol;methoxymethanediol (CID 158946660) is ethane-1,1,1-triol;methoxymethanediol.
What is the SMILES notation for ethane-1,1,1-triol;methoxymethanediol?
The canonical SMILES for ethane-1,1,1-triol;methoxymethanediol is CC(O)(O)O.COC(O)O.
What is the InChIKey of ethane-1,1,1-triol;methoxymethanediol?
The InChIKey is JKXFPXDNLZEAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H6O3/c1-5-2(3)4;1-2(3,4)5/h2-4H,1H3;3-5H,1H3.
What are the key properties of ethane-1,1,1-triol;methoxymethanediol?
ethane-1,1,1-triol;methoxymethanediol has a molecular weight of 156.13 g/mol, XLogP of -2.46, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1-triol;methoxymethanediol is sourced from PubChem (CID 158946660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).