ethane-1,1-diol

C2H5O2- — CID 42627006

IUPACethane-1,1-diol
SMILES[CH2-]C(O)O
InChIInChI=1S/C2H5O2/c1-2(3)4/h2-4H,1H2/q-1
InChIKeyABARZDPMZGESPK-UHFFFAOYSA-N
MW61.06 g/mol
LogP-0.87
Rot. Bonds

About ethane-1,1-diol

ethane-1,1-diol (PubChem CID 42627006) has the molecular formula C2H5O2- and a molecular weight of 61.06 g/mol. Its IUPAC name is ethane-1,1-diol.

Molecular Properties

Compound Nameethane-1,1-diol
PubChem CID42627006
Molecular FormulaC2H5O2-
Molecular Weight61.06 g/mol
Exact Mass61.03
IUPAC Nameethane-1,1-diol
SMILES[CH2-]C(O)O
InChIInChI=1S/C2H5O2/c1-2(3)4/h2-4H,1H2/q-1
InChIKeyABARZDPMZGESPK-UHFFFAOYSA-N
XLogP-0.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50061.06
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-diol?
The IUPAC name of ethane-1,1-diol (CID 42627006) is ethane-1,1-diol.
What is the SMILES notation for ethane-1,1-diol?
The canonical SMILES for ethane-1,1-diol is [CH2-]C(O)O.
What is the InChIKey of ethane-1,1-diol?
The InChIKey is ABARZDPMZGESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5O2/c1-2(3)4/h2-4H,1H2/q-1.
What are the key properties of ethane-1,1-diol?
ethane-1,1-diol has a molecular weight of 61.06 g/mol, XLogP of -0.87, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol is sourced from PubChem (CID 42627006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).