oxirane;prop-2-en-1-ol;hydrate

C5H12O3 — CID 175380970

IUPACoxirane;prop-2-en-1-ol;hydrate
SMILESC1CO1.C=CCO.O
InChIInChI=1S/C3H6O.C2H4O.H2O/c1-2-3-4;1-2-3-1;/h2,4H,1,3H2;1-2H2;1H2
InChIKeyXDZFWTASAPNKSS-UHFFFAOYSA-N
MW120.15 g/mol
LogP-0.64
Rot. Bonds1

About oxirane;prop-2-en-1-ol;hydrate

oxirane;prop-2-en-1-ol;hydrate (PubChem CID 175380970) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is oxirane;prop-2-en-1-ol;hydrate.

Molecular Properties

Compound Nameoxirane;prop-2-en-1-ol;hydrate
PubChem CID175380970
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Nameoxirane;prop-2-en-1-ol;hydrate
SMILESC1CO1.C=CCO.O
InChIInChI=1S/C3H6O.C2H4O.H2O/c1-2-3-4;1-2-3-1;/h2,4H,1,3H2;1-2H2;1H2
InChIKeyXDZFWTASAPNKSS-UHFFFAOYSA-N
XLogP-0.64
TPSA64.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oxolane;prop-2-en-1-ol
CID 67851867
tris(prop-2-en-1-ol);titanium
CID 177430302
prop-2-en-1-ol;stannane
CID 173011847
palladium;prop-2-en-1-ol
CID 174738177
alumane;prop-2-en-1-ol
CID 173215342
tetrakis(prop-2-en-1-ol);titanium
CID 87784373
methane;prop-2-en-1-ol;fluoride;hydroxide;hydrate
CID 161314513
ethenol;prop-2-en-1-ol;titanium;dihydrate
CID 88804274
bis(ethane-1,2-diol);oxirane;hydrate
CID 174814355
prop-2-en-1-ol;1,2,4,3-trioxathiane 3,3-dioxide;hydrate
CID 174844626
oxirane;N-prop-2-enylprop-2-en-1-amine
CID 174833487
cyclohexane;bis(prop-2-en-1-ol);3-prop-2-enoxyprop-1-ene
CID 67065277

Frequently Asked Questions

What is the IUPAC name of oxirane;prop-2-en-1-ol;hydrate?
The IUPAC name of oxirane;prop-2-en-1-ol;hydrate (CID 175380970) is oxirane;prop-2-en-1-ol;hydrate.
What is the SMILES notation for oxirane;prop-2-en-1-ol;hydrate?
The canonical SMILES for oxirane;prop-2-en-1-ol;hydrate is C1CO1.C=CCO.O.
What is the InChIKey of oxirane;prop-2-en-1-ol;hydrate?
The InChIKey is XDZFWTASAPNKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.C2H4O.H2O/c1-2-3-4;1-2-3-1;/h2,4H,1,3H2;1-2H2;1H2.
What are the key properties of oxirane;prop-2-en-1-ol;hydrate?
oxirane;prop-2-en-1-ol;hydrate has a molecular weight of 120.15 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxirane;prop-2-en-1-ol;hydrate is sourced from PubChem (CID 175380970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).