ethane-1,1-diol;ethanol

C4H12O3 — CID 87329927

IUPACethane-1,1-diol;ethanol
SMILESCC(O)O.CCO
InChIInChI=1S/C2H6O2.C2H6O/c1-2(3)4;1-2-3/h2-4H,1H3;3H,2H2,1H3
InChIKeyWLPYHZGVXMAZET-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.68
Rot. Bonds

About ethane-1,1-diol;ethanol

ethane-1,1-diol;ethanol (PubChem CID 87329927) has the molecular formula C4H12O3 and a molecular weight of 108.14 g/mol. Its IUPAC name is ethane-1,1-diol;ethanol.

Molecular Properties

Compound Nameethane-1,1-diol;ethanol
PubChem CID87329927
Molecular FormulaC4H12O3
Molecular Weight108.14 g/mol
Exact Mass108.08
IUPAC Nameethane-1,1-diol;ethanol
SMILESCC(O)O.CCO
InChIInChI=1S/C2H6O2.C2H6O/c1-2(3)4;1-2-3/h2-4H,1H3;3H,2H2,1H3
InChIKeyWLPYHZGVXMAZET-UHFFFAOYSA-N
XLogP-0.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-diol;ethanol?
The IUPAC name of ethane-1,1-diol;ethanol (CID 87329927) is ethane-1,1-diol;ethanol.
What is the SMILES notation for ethane-1,1-diol;ethanol?
The canonical SMILES for ethane-1,1-diol;ethanol is CC(O)O.CCO.
What is the InChIKey of ethane-1,1-diol;ethanol?
The InChIKey is WLPYHZGVXMAZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O2.C2H6O/c1-2(3)4;1-2-3/h2-4H,1H3;3H,2H2,1H3.
What are the key properties of ethane-1,1-diol;ethanol?
ethane-1,1-diol;ethanol has a molecular weight of 108.14 g/mol, XLogP of -0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,1-diol;ethanol is sourced from PubChem (CID 87329927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).