ethanol;oxolane;hydrate

C6H16O3 — CID 18504229

IUPACethanol;oxolane;hydrate
SMILESC1CCOC1.CCO.O
InChIInChI=1S/C4H8O.C2H6O.H2O/c1-2-4-5-3-1;1-2-3;/h1-4H2;3H,2H2,1H3;1H2
InChIKeyFNJBLWWJUSZNMF-UHFFFAOYSA-N
MW136.19 g/mol
LogP-0.03
Rot. Bonds

About ethanol;oxolane;hydrate

ethanol;oxolane;hydrate (PubChem CID 18504229) has the molecular formula C6H16O3 and a molecular weight of 136.19 g/mol. Its IUPAC name is ethanol;oxolane;hydrate.

Molecular Properties

Compound Nameethanol;oxolane;hydrate
PubChem CID18504229
Molecular FormulaC6H16O3
Molecular Weight136.19 g/mol
Exact Mass136.11
IUPAC Nameethanol;oxolane;hydrate
SMILESC1CCOC1.CCO.O
InChIInChI=1S/C4H8O.C2H6O.H2O/c1-2-4-5-3-1;1-2-3;/h1-4H2;3H,2H2,1H3;1H2
InChIKeyFNJBLWWJUSZNMF-UHFFFAOYSA-N
XLogP-0.03
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethanol;oxolane;hydrate?
The IUPAC name of ethanol;oxolane;hydrate (CID 18504229) is ethanol;oxolane;hydrate.
What is the SMILES notation for ethanol;oxolane;hydrate?
The canonical SMILES for ethanol;oxolane;hydrate is C1CCOC1.CCO.O.
What is the InChIKey of ethanol;oxolane;hydrate?
The InChIKey is FNJBLWWJUSZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.C2H6O.H2O/c1-2-4-5-3-1;1-2-3;/h1-4H2;3H,2H2,1H3;1H2.
What are the key properties of ethanol;oxolane;hydrate?
ethanol;oxolane;hydrate has a molecular weight of 136.19 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;oxolane;hydrate is sourced from PubChem (CID 18504229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).