methyl 2-hydroxy(113C)prop-2-enoate

C4H6O3 — CID 102061345

IUPACmethyl 2-hydroxy(113C)prop-2-enoate
SMILESC=C(O)[13C](=O)OC
InChIInChI=1S/C4H6O3/c1-3(5)4(6)7-2/h5H,1H2,2H3/i4+1
InChIKeyXNXPIAADLKVNFE-AZXPZELESA-N
MW103.08 g/mol
LogP0.23
Rot. Bonds1

About methyl 2-hydroxy(113C)prop-2-enoate

methyl 2-hydroxy(113C)prop-2-enoate (PubChem CID 102061345) has the molecular formula C4H6O3 and a molecular weight of 103.08 g/mol. Its IUPAC name is methyl 2-hydroxy(113C)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-hydroxy(113C)prop-2-enoate
PubChem CID102061345
Molecular FormulaC4H6O3
Molecular Weight103.08 g/mol
Exact Mass103.04
IUPAC Namemethyl 2-hydroxy(113C)prop-2-enoate
SMILESC=C(O)[13C](=O)OC
InChIInChI=1S/C4H6O3/c1-3(5)4(6)7-2/h5H,1H2,2H3/i4+1
InChIKeyXNXPIAADLKVNFE-AZXPZELESA-N
XLogP0.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.08
LogP ≤ 50.23
H-Bond Donors ≤ 51
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

methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
methyl 2-hydroxyprop-2-enoate;prop-2-enyl 2-methylprop-2-enoate
CID 175307353
dimethyl oxalate
CID 11120
silyl 2-hydroxyprop-2-enoate
CID 174411527
hydron;2-methoxycarbonylprop-2-enoic acid
CID 174487100
butyl 2-methylprop-2-enoate;methyl 2-hydroxyprop-2-enoate
CID 174887030
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
3-methoxycarbonylbut-3-enoic acid
CID 4613903
benzene;methane;bis(methyl 2-methylprop-2-enoate)
CID 174531928
methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;trihydrochloride
CID 172746567
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy(113C)prop-2-enoate?
The IUPAC name of methyl 2-hydroxy(113C)prop-2-enoate (CID 102061345) is methyl 2-hydroxy(113C)prop-2-enoate.
What is the SMILES notation for methyl 2-hydroxy(113C)prop-2-enoate?
The canonical SMILES for methyl 2-hydroxy(113C)prop-2-enoate is C=C(O)[13C](=O)OC.
What is the InChIKey of methyl 2-hydroxy(113C)prop-2-enoate?
The InChIKey is XNXPIAADLKVNFE-AZXPZELESA-N. The full InChI is InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h5H,1H2,2H3/i4+1.
What are the key properties of methyl 2-hydroxy(113C)prop-2-enoate?
methyl 2-hydroxy(113C)prop-2-enoate has a molecular weight of 103.08 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy(113C)prop-2-enoate is sourced from PubChem (CID 102061345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).