bis(2-(prop-2-enoxymethyl)oxirane);hydrate

C12H22O5 — CID 87216937

IUPACbis(2-(prop-2-enoxymethyl)oxirane);hydrate
SMILESC=CCOCC1CO1.C=CCOCC1CO1.O
InChIInChI=1S/2C6H10O2.H2O/c2*1-2-3-7-4-6-5-8-6;/h2*2,6H,1,3-5H2;1H2
InChIKeyZLWDKLAGXPXZLX-UHFFFAOYSA-N
MW246.30 g/mol
LogP0.35
Rot. Bonds8

About bis(2-(prop-2-enoxymethyl)oxirane);hydrate

bis(2-(prop-2-enoxymethyl)oxirane);hydrate (PubChem CID 87216937) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is bis(2-(prop-2-enoxymethyl)oxirane);hydrate.

Molecular Properties

Compound Namebis(2-(prop-2-enoxymethyl)oxirane);hydrate
PubChem CID87216937
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Namebis(2-(prop-2-enoxymethyl)oxirane);hydrate
SMILESC=CCOCC1CO1.C=CCOCC1CO1.O
InChIInChI=1S/2C6H10O2.H2O/c2*1-2-3-7-4-6-5-8-6;/h2*2,6H,1,3-5H2;1H2
InChIKeyZLWDKLAGXPXZLX-UHFFFAOYSA-N
XLogP0.35
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(prop-2-enoxymethyl)oxirane);hydrate?
The IUPAC name of bis(2-(prop-2-enoxymethyl)oxirane);hydrate (CID 87216937) is bis(2-(prop-2-enoxymethyl)oxirane);hydrate.
What is the SMILES notation for bis(2-(prop-2-enoxymethyl)oxirane);hydrate?
The canonical SMILES for bis(2-(prop-2-enoxymethyl)oxirane);hydrate is C=CCOCC1CO1.C=CCOCC1CO1.O.
What is the InChIKey of bis(2-(prop-2-enoxymethyl)oxirane);hydrate?
The InChIKey is ZLWDKLAGXPXZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10O2.H2O/c2*1-2-3-7-4-6-5-8-6;/h2*2,6H,1,3-5H2;1H2.
What are the key properties of bis(2-(prop-2-enoxymethyl)oxirane);hydrate?
bis(2-(prop-2-enoxymethyl)oxirane);hydrate has a molecular weight of 246.30 g/mol, XLogP of 0.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(prop-2-enoxymethyl)oxirane);hydrate is sourced from PubChem (CID 87216937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).