methyl prop-2-enoate;hydrate

C4H8O3 — CID 87395112

IUPACmethyl prop-2-enoate;hydrate
SMILESC=CC(=O)OC.O
InChIInChI=1S/C4H6O2.H2O/c1-3-4(5)6-2;/h3H,1H2,2H3;1H2
InChIKeyZOSSPMWRLDTUKE-UHFFFAOYSA-N
MW104.10 g/mol
LogP-0.48
Rot. Bonds1

About methyl prop-2-enoate;hydrate

methyl prop-2-enoate;hydrate (PubChem CID 87395112) has the molecular formula C4H8O3 and a molecular weight of 104.10 g/mol. Its IUPAC name is methyl prop-2-enoate;hydrate.

Molecular Properties

Compound Namemethyl prop-2-enoate;hydrate
PubChem CID87395112
Molecular FormulaC4H8O3
Molecular Weight104.10 g/mol
Exact Mass104.05
IUPAC Namemethyl prop-2-enoate;hydrate
SMILESC=CC(=O)OC.O
InChIInChI=1S/C4H6O2.H2O/c1-3-4(5)6-2;/h3H,1H2,2H3;1H2
InChIKeyZOSSPMWRLDTUKE-UHFFFAOYSA-N
XLogP-0.48
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.10
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;hydrate?
The IUPAC name of methyl prop-2-enoate;hydrate (CID 87395112) is methyl prop-2-enoate;hydrate.
What is the SMILES notation for methyl prop-2-enoate;hydrate?
The canonical SMILES for methyl prop-2-enoate;hydrate is C=CC(=O)OC.O.
What is the InChIKey of methyl prop-2-enoate;hydrate?
The InChIKey is ZOSSPMWRLDTUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.H2O/c1-3-4(5)6-2;/h3H,1H2,2H3;1H2.
What are the key properties of methyl prop-2-enoate;hydrate?
methyl prop-2-enoate;hydrate has a molecular weight of 104.10 g/mol, XLogP of -0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;hydrate is sourced from PubChem (CID 87395112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).