2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate

C13H19NO5 — CID 87208594

IUPAC2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
SMILESC=C(C)C(=O)O.C=CC(N)=O.C=CCOC(=O)C=C
InChIInChI=1S/C6H8O2.C4H6O2.C3H5NO/c1-3-5-8-6(7)4-2;1-3(2)4(5)6;1-2-3(4)5/h3-4H,1-2,5H2;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChIKeyLKPFZKSHECXUCJ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.21
Rot. Bonds5

About 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate

2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate (PubChem CID 87208594) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
PubChem CID87208594
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate
SMILESC=C(C)C(=O)O.C=CC(N)=O.C=CCOC(=O)C=C
InChIInChI=1S/C6H8O2.C4H6O2.C3H5NO/c1-3-5-8-6(7)4-2;1-3(2)4(5)6;1-2-3(4)5/h3-4H,1-2,5H2;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5)
InChIKeyLKPFZKSHECXUCJ-UHFFFAOYSA-N
XLogP1.21
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;prop-2-enyl prop-2-enoate
CID 87568259
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
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CID 87416560
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873
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CID 88696275
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CID 68553077
(3-amino-2-hydroxypropyl) prop-2-enoate;2-methylprop-2-enoic acid
CID 174950031
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
2-(2-ethoxyethoxy)ethyl prop-2-enoate;2-methylprop-2-enoic acid
CID 87934107
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
2-(dimethylamino)propyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158771008
dimethyl-bis(prop-2-enyl)azanium;2-methylprop-2-enamide;2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enoic acid
CID 159265071

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate?
The IUPAC name of 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate (CID 87208594) is 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate?
The canonical SMILES for 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate is C=C(C)C(=O)O.C=CC(N)=O.C=CCOC(=O)C=C.
What is the InChIKey of 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate?
The InChIKey is LKPFZKSHECXUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C4H6O2.C3H5NO/c1-3-5-8-6(7)4-2;1-3(2)4(5)6;1-2-3(4)5/h3-4H,1-2,5H2;1H2,2H3,(H,5,6);2H,1H2,(H2,4,5).
What are the key properties of 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate?
2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate has a molecular weight of 269.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;prop-2-enamide;prop-2-enyl prop-2-enoate is sourced from PubChem (CID 87208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).