2-methyloxirane;hydrate

C3H8O2 — CID 86189816

IUPAC2-methyloxirane;hydrate
SMILESCC1CO1.O
InChIInChI=1S/C3H6O.H2O/c1-3-2-4-3;/h3H,2H2,1H3;1H2
InChIKeyDSTQXCSAMBWWIR-UHFFFAOYSA-N
MW76.10 g/mol
LogP-0.42
Rot. Bonds

About 2-methyloxirane;hydrate

2-methyloxirane;hydrate (PubChem CID 86189816) has the molecular formula C3H8O2 and a molecular weight of 76.10 g/mol. Its IUPAC name is 2-methyloxirane;hydrate.

Molecular Properties

Compound Name2-methyloxirane;hydrate
PubChem CID86189816
Molecular FormulaC3H8O2
Molecular Weight76.10 g/mol
Exact Mass76.05
IUPAC Name2-methyloxirane;hydrate
SMILESCC1CO1.O
InChIInChI=1S/C3H6O.H2O/c1-3-2-4-3;/h3H,2H2,1H3;1H2
InChIKeyDSTQXCSAMBWWIR-UHFFFAOYSA-N
XLogP-0.42
TPSA44.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.10
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyloxirane;hydrate?
The IUPAC name of 2-methyloxirane;hydrate (CID 86189816) is 2-methyloxirane;hydrate.
What is the SMILES notation for 2-methyloxirane;hydrate?
The canonical SMILES for 2-methyloxirane;hydrate is CC1CO1.O.
What is the InChIKey of 2-methyloxirane;hydrate?
The InChIKey is DSTQXCSAMBWWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.H2O/c1-3-2-4-3;/h3H,2H2,1H3;1H2.
What are the key properties of 2-methyloxirane;hydrate?
2-methyloxirane;hydrate has a molecular weight of 76.10 g/mol, XLogP of -0.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloxirane;hydrate is sourced from PubChem (CID 86189816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).