ethane-1,1,1,2-tetrol

C2H6O4 — CID 22259953

IUPACethane-1,1,1,2-tetrol
SMILESOCC(O)(O)O
InChIInChI=1S/C2H6O4/c3-1-2(4,5)6/h3-6H,1H2
InChIKeyJZGHAFBLXZPCCS-UHFFFAOYSA-N
MW94.07 g/mol
LogP-2.39
Rot. Bonds1

About ethane-1,1,1,2-tetrol

ethane-1,1,1,2-tetrol (PubChem CID 22259953) has the molecular formula C2H6O4 and a molecular weight of 94.07 g/mol. Its IUPAC name is ethane-1,1,1,2-tetrol.

Molecular Properties

Compound Nameethane-1,1,1,2-tetrol
PubChem CID22259953
Molecular FormulaC2H6O4
Molecular Weight94.07 g/mol
Exact Mass94.03
IUPAC Nameethane-1,1,1,2-tetrol
SMILESOCC(O)(O)O
InChIInChI=1S/C2H6O4/c3-1-2(4,5)6/h3-6H,1H2
InChIKeyJZGHAFBLXZPCCS-UHFFFAOYSA-N
XLogP-2.39
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.07
LogP ≤ 5-2.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-1,1,1,2-tetrol?
The IUPAC name of ethane-1,1,1,2-tetrol (CID 22259953) is ethane-1,1,1,2-tetrol.
What is the SMILES notation for ethane-1,1,1,2-tetrol?
The canonical SMILES for ethane-1,1,1,2-tetrol is OCC(O)(O)O.
What is the InChIKey of ethane-1,1,1,2-tetrol?
The InChIKey is JZGHAFBLXZPCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O4/c3-1-2(4,5)6/h3-6H,1H2.
What are the key properties of ethane-1,1,1,2-tetrol?
ethane-1,1,1,2-tetrol has a molecular weight of 94.07 g/mol, XLogP of -2.39, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1,1,2-tetrol is sourced from PubChem (CID 22259953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).