3-methoxy-3-oxo(313C)prop-1-en-2-olate

C4H5O3- — CID 102061344

IUPAC3-methoxy-3-oxo(313C)prop-1-en-2-olate
SMILESC=C([O-])[13C](=O)OC
InChIInChI=1S/C4H6O3/c1-3(5)4(6)7-2/h5H,1H2,2H3/p-1/i4+1
InChIKeyXNXPIAADLKVNFE-AZXPZELESA-M
MW102.07 g/mol
LogP-0.97
Rot. Bonds1

About 3-methoxy-3-oxo(313C)prop-1-en-2-olate

3-methoxy-3-oxo(313C)prop-1-en-2-olate (PubChem CID 102061344) has the molecular formula C4H5O3- and a molecular weight of 102.07 g/mol. Its IUPAC name is 3-methoxy-3-oxo(313C)prop-1-en-2-olate.

Molecular Properties

Compound Name3-methoxy-3-oxo(313C)prop-1-en-2-olate
PubChem CID102061344
Molecular FormulaC4H5O3-
Molecular Weight102.07 g/mol
Exact Mass102.03
IUPAC Name3-methoxy-3-oxo(313C)prop-1-en-2-olate
SMILESC=C([O-])[13C](=O)OC
InChIInChI=1S/C4H6O3/c1-3(5)4(6)7-2/h5H,1H2,2H3/p-1/i4+1
InChIKeyXNXPIAADLKVNFE-AZXPZELESA-M
XLogP-0.97
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.07
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl oxalate
CID 11120
methyl 2-hydroxy(113C)prop-2-enoate
CID 102061345
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
dimethyl oxalate;hydrochloride
CID 172754902
methyl 2-methylprop-2-enoate;tetrakis(prop-2-enoate);silicon(4+)
CID 157143230
sodium 3-ethoxy-3-oxoprop-1-en-2-olate
CID 87313714
methyl 3-methoxy-2-methylidenebut-3-enoate
CID 123350799
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-oxo(313C)prop-1-en-2-olate?
The IUPAC name of 3-methoxy-3-oxo(313C)prop-1-en-2-olate (CID 102061344) is 3-methoxy-3-oxo(313C)prop-1-en-2-olate.
What is the SMILES notation for 3-methoxy-3-oxo(313C)prop-1-en-2-olate?
The canonical SMILES for 3-methoxy-3-oxo(313C)prop-1-en-2-olate is C=C([O-])[13C](=O)OC.
What is the InChIKey of 3-methoxy-3-oxo(313C)prop-1-en-2-olate?
The InChIKey is XNXPIAADLKVNFE-AZXPZELESA-M. The full InChI is InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h5H,1H2,2H3/p-1/i4+1.
What are the key properties of 3-methoxy-3-oxo(313C)prop-1-en-2-olate?
3-methoxy-3-oxo(313C)prop-1-en-2-olate has a molecular weight of 102.07 g/mol, XLogP of -0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-oxo(313C)prop-1-en-2-olate is sourced from PubChem (CID 102061344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).